qsar-report 0.0.2
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- checksums.yaml +7 -0
- data/.gitignore +2 -0
- data/.yardopts +4 -0
- data/ChangeLog +6 -0
- data/Gemfile +5 -0
- data/LICENSE +340 -0
- data/README.md +63 -0
- data/VERSION +1 -0
- data/lib/qmrf-report.rb +135 -0
- data/lib/qprf-report.rb +92 -0
- data/lib/qsar-report.rb +6 -0
- data/lib/template/LICENSE_qmrf.xsd.txt +12 -0
- data/lib/template/qmrf.xml +146 -0
- data/lib/template/qmrf.xsd +2018 -0
- data/lib/template/qprf.haml +25 -0
- data/lib/template/qprf.json +198 -0
- data/qsar-report.gemspec +23 -0
- data/test/all.rb +3 -0
- data/test/data/qmrf_t4.xml +146 -0
- data/test/data/qmrf_t7.xml +146 -0
- data/test/data/qmrf_t8.xml +146 -0
- data/test/data/qprf-t6.json +197 -0
- data/test/qmrf-report.rb +74 -0
- data/test/qprf-report.rb +52 -0
- data/test/setup.rb +6 -0
- metadata +111 -0
data/lib/qprf-report.rb
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require "json"
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require "haml"
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# OpenTox module
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module OpenTox
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#Class for QPRF reporting.
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#
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#Provides a ruby OpenTox class to prepare an initial version of a QPRF report.
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#The QPRF output is in QPRF version 1.1 from May 2008
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#@example Report
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# require "qsar-report"
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# report = OpenTox::QPRFReport.new
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# report.Title = "My QPRF Report"
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# report.Version = "1"
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# report.Date = Time.now.strftime("%Y/%m/%d")
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# report.Value "1.1", "7732-18-5" # set CAS number for H²O
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# puts report.to_html
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class QPRFReport
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# QPRF JSON Template file
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TEMPLATE_FILE = File.join(File.dirname(__FILE__),"template/qprf.json")
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# QPRF MarkDown Template file
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MD_TEMPLATE_FILE = File.join(File.dirname(__FILE__),"template/qprf.haml")
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attr_accessor :json, :report
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# Open an existing QPRF json report
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# @param [String] file Name of the file
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def open file
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json = File.read("#{file}")
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@report = JSON.parse(json)
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end
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# Initialize a new report instance from QPRF template. With helper functions for Title, Version and Date
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def initialize
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json = File.read(TEMPLATE_FILE)
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@report = JSON.parse(json)
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attr_hash = {self.report['singleCalculations'] => ["Title", "Version", "Date"] }
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attr_hash.each_pair do |block, attributes|
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attributes.each do |attribute|
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define_singleton_method "#{attribute}" do
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return block[attribute]
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end
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define_singleton_method "#{attribute}=" do |val=nil|
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block[attribute] = val unless val.nil?
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return block[attribute]
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end
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end
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end
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end
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# Set or Get a value in the QPRF report
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#@example for CAS Number
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# report = OpenTox::QPRFReport.new
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# report.Value "1.1", "7732-18-5"
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#
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# @param [String] chapter Name of the chapter - e.g.: "1.1", "1.2", "1.3", "1.4", "1.5 General", "1.5 a.", "1.5 b.", "1.5 c.", "1.5 d.", "2.1" ...
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# @param [String] value Value to set. If not set the function returns the current value
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# @return [String] returns Value
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def Value chapter, value=nil
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case chapter
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when /^1\.\d*/
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block = "1. Substance"
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when /^2\.\d*/
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block = "2. General information"
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when /^3\.\d*/
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block = "3. Prediction"
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when /^4\.\d*/
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block = "4. Adequacy (Optional)"
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end
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@report["arrayCalculations"][block]['values'][chapter][1] = value unless value.nil?
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@report["arrayCalculations"][block]['values'][chapter][1]
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end
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# returns prettified JSON representation (QPRF JSON report) of report instance
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# @return [String] returns JSON
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def pretty_json
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JSON.pretty_generate(@report)
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end
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# Creates a HTML representation of the QPRF report
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# @return [String] returns HTML
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def to_html
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Haml::Engine.new(File.read(MD_TEMPLATE_FILE)).render @report
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end
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end
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end
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data/lib/qsar-report.rb
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This License concerns qmrf.xsd for qmrf validating and is taken from https://github.com/qsardb/qsardb-common
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Copyright (c) 2011 University of Tartu
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All rights reserved.
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Redistribution and use in source and binary forms, with or without modification, are permitted provided that the following conditions are met:
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* Redistributions of source code must retain the above copyright notice, this list of conditions and the following disclaimer.
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* Redistributions in binary form must reproduce the above copyright notice, this list of conditions and the following disclaimer in the documentation and/or other materials provided with the distribution.
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* Neither the name of the University of Tartu nor the names of its contributors may be used to endorse or promote products derived from this software without specific prior written permission.
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THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
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<?xml version="1.0" encoding="UTF-8" standalone="no"?>
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<!DOCTYPE QMRF PUBLIC "http://qmrf.sourceforge.net/qmrf.dtd" "qmrf.dtd">
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<QMRF author="Joint Research Centre, European Commission" contact="Joint Research Centre, European Commission" date="July 2007" email="JRC-IHCP-COMPUTOX@ec.europa.eu" name="(Q)SAR Model Reporting Format" schema_version="1.0" url="http://ihcp.jrc.ec.europa.eu/" version="1.3">
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<QMRF_chapters>
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<QSAR_identifier chapter="1" help="" name="QSAR identifier">
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<QSAR_title chapter="1.1" help="" name="QSAR identifier (title)"/>
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<QSAR_models chapter="1.2" help="" name="Other related models"/>
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<QSAR_software chapter="1.3" help="" name="Software coding the model">
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<software_ref idref="firstsoftware"/>
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</QSAR_software>
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</QSAR_identifier>
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<QSAR_General_information chapter="2" help="" name="General information">
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<qmrf_date chapter="2.1" help="" name="Date of QMRF"/>
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<qmrf_authors chapter="2.2" help="" name="QMRF author(s) and contact details">
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<author_ref idref="firstauthor"/>
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</qmrf_authors>
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<qmrf_date_revision chapter="2.3" help="" name="Date of QMRF update(s)"/>
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<qmrf_revision chapter="2.4" help="" name="QMRF update(s)"/>
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<model_authors chapter="2.5" help="" name="Model developer(s) and contact details">
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<author_ref idref="modelauthor"/>
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</model_authors>
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<model_date chapter="2.6" help="" name="Date of model development and/or publication"/>
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<references chapter="2.7" help="" name="Reference(s) to main scientific papers and/or software package">
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</references>
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<info_availability chapter="2.8" help="" name="Availability of information about the model"/>
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<related_models chapter="2.9" help="" name="Availability of another QMRF for exactly the same model"/>
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</QSAR_General_information>
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<QSAR_Endpoint chapter="3" help="" name="Defining the endpoint - OECD Principle 1">
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<model_species chapter="3.1" help="" name="Species"/>
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<model_endpoint chapter="3.2" help="" name="Endpoint">
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</model_endpoint>
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<endpoint_comments chapter="3.3" help="" name="Comment on endpoint"/>
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<endpoint_units chapter="3.4" help="" name="Endpoint units"/>
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<endpoint_variable chapter="3.5" help="" name="Dependent variable"/>
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<endpoint_protocol chapter="3.6" help="" name="Experimental protocol"/>
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<endpoint_data_quality chapter="3.7" help="" name="Endpoint data quality and variability"/>
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</QSAR_Endpoint>
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<QSAR_Algorithm chapter="4" help="" name="Defining the algorithm - OECD Principle 2">
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<algorithm_type chapter="4.1" help="" name="Type of model"/>
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<algorithm_explicit chapter="4.2" help="" name="Explicit algorithm">
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<algorithm_ref idref="algorithms_catalog_1"/>
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<equation/>
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</algorithm_explicit>
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<algorithms_descriptors chapter="4.3" help="" name="Descriptors in the model">
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<descriptor_ref idref="descriptors_catalog_1"/>
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</algorithms_descriptors>
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<descriptors_selection chapter="4.4" help="" name="Descriptor selection"/>
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<descriptors_generation chapter="4.5" help="" name="Algorithm and descriptor generation"/>
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<descriptors_generation_software chapter="4.6" help="" name="Software name and version for descriptor generation" options="">
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<software_ref idref="software_catalog_2"/>
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</descriptors_generation_software>
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<descriptors_chemicals_ratio chapter="4.7" help="" name="Chemicals/Descriptors ratio"/>
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</QSAR_Algorithm>
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<QSAR_Applicability_domain chapter="5" help="" name="Defining the applicability domain - OECD Principle 3">
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<app_domain_description chapter="5.1" help="" name="Description of the applicability domain of the model"/>
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<app_domain_method chapter="5.2" help="" name="Method used to assess the applicability domain"/>
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<app_domain_software chapter="5.3" help="" name="Software name and version for applicability domain assessment">
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<software_ref idref="software_catalog_3"/>
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</app_domain_software>
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<applicability_limits chapter="5.4" help="" name="Limits of applicability"/>
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</QSAR_Applicability_domain>
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<QSAR_Robustness chapter="6" help="" name="Internal validation - OECD Principle 4">
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<training_set_availability answer="Yes" chapter="6.1" help="" name="Availability of the training set"/>
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<training_set_data cas="Yes" chapter="6.2" chemname="Yes" formula="Yes" help="" inchi="Yes" mol="Yes" name="Available information for the training set" smiles="Yes"/>
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<training_set_descriptors answer="All" chapter="6.3" help="" name="Data for each descriptor variable for the training set"/>
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<dependent_var_availability answer="All" chapter="6.4" help="" name="Data for the dependent variable for the training set"/>
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<other_info chapter="6.5" help="" name="Other information about the training set"/>
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<preprocessing chapter="6.6" help="" name="Pre-processing of data before modelling"/>
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<goodness_of_fit chapter="6.7" help="" name="Statistics for goodness-of-fit"/>
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<loo chapter="6.8" help="" name="Robustness - Statistics obtained by leave-one-out cross-validation"/>
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<lmo chapter="6.9" help="" name="Robustness - Statistics obtained by leave-many-out cross-validation"/>
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<yscrambling chapter="6.10" help="" name="Robustness - Statistics obtained by Y-scrambling"/>
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<bootstrap chapter="6.11" help="" name="Robustness - Statistics obtained by bootstrap"/>
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<other_statistics chapter="6.12" help="" name="Robustness - Statistics obtained by other methods"/>
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</QSAR_Robustness>
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<QSAR_Predictivity chapter="7" help="" name="External validation - OECD Principle 4">
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<validation_set_availability answer="Yes" chapter="7.1" help="" name="Availability of the external validation set"/>
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<validation_set_data cas="Yes" chapter="7.2" chemname="Yes" formula="Yes" help="" inchi="Yes" mol="Yes" name="Available information for the external validation set" smiles="Yes"/>
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<validation_set_descriptors answer="All" chapter="7.3" help="" name="Data for each descriptor variable for the external validation set"/>
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<validation_dependent_var_availability answer="All" chapter="7.4" help="" name="Data for the dependent variable for the external validation set"/>
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<validation_other_info chapter="7.5" help="" name="Other information about the external validation set"/>
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<experimental_design chapter="7.6" help="" name="Experimental design of test set"/>
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<validation_predictivity chapter="7.7" help="" name="Predictivity - Statistics obtained by external validation"/>
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<validation_assessment chapter="7.8" help="" name="Predictivity - Assessment of the external validation set"/>
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<validation_comments chapter="7.9" help="" name="Comments on the external validation of the model"/>
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</QSAR_Predictivity>
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<QSAR_Interpretation chapter="8" help="" name="Providing a mechanistic interpretation - OECD Principle 5">
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<mechanistic_basis chapter="8.1" help="" name="Mechanistic basis of the model"/>
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<mechanistic_basis_comments chapter="8.2" help="" name="A priori or a posteriori mechanistic interpretation"/>
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<mechanistic_basis_info chapter="8.3" help="" name="Other information about the mechanistic interpretation"/>
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</QSAR_Interpretation>
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<QSAR_Miscelaneous chapter="9" help="" name="Miscellaneous information">
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<comments chapter="9.1" help="" name="Comments"/>
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<bibliography chapter="9.2" help="" name="Bibliography">
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<publication_ref idref="publications_catalog_1"/>
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</bibliography>
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<attachments chapter="9.3" help="" name="Supporting information">
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<attachment_training_data/>
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<attachment_validation_data/>
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<attachment_documents/>
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</attachments>
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</QSAR_Miscelaneous>
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<QMRF_Summary chapter="10" help="" name="Summary (JRC QSAR Model Database)">
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<QMRF_number chapter="10.1" help="" name="QMRF number">To be entered by JRC</QMRF_number>
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<date_publication chapter="10.2" help="" name="Publication date">To be entered by JRC</date_publication>
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<keywords chapter="10.3" help="" name="Keywords">To be entered by JRC</keywords>
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<summary_comments chapter="10.4" help="" name="Comments">To be entered by JRC</summary_comments>
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</QMRF_Summary>
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</QMRF_chapters>
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<Catalogs>
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<software_catalog>
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<software contact="" description="" id="firstsoftware" name="" number="" url=""/>
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<software contact="" description="" id="software_catalog_2" name="" number="" url=""/>
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<software contact="" description="" id="software_catalog_3" name="" number="" url=""/>
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</software_catalog>
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<algorithms_catalog>
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<algorithm definition="" description="" id="algorithms_catalog_1" publication_ref=""/>
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</algorithms_catalog>
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<descriptors_catalog>
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<descriptor description="" id="descriptors_catalog_1" name="" publication_ref="" units=""/>
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</descriptors_catalog>
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<endpoints_catalog/>
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<publications_catalog>
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<publication id="publications_catalog_1" title="" url=""/>
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</publications_catalog>
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<authors_catalog>
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<author affiliation="" contact="" email="" id="firstauthor" name="" number="" url=""/>
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<author affiliation="" contact="" email="" id="modelauthor" name="" number="" url=""/>
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</authors_catalog>
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</Catalogs>
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<?xml version="1.0" encoding="UTF-8"?>
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<!-- QMRF DTD -->
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<!-- DOCTYPE QMRF SYSTEM "qmrf.dtd" -->
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<xs:schema xmlns:xs="http://www.w3.org/2001/XMLSchema" elementFormDefault="qualified">
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<xs:element name="QMRF">
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<xs:complexType>
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<xs:sequence>
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<xs:element ref="QMRF_chapters"/>
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<xs:element ref="Catalogs"/>
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<xs:attribute name="schema_version" default="1.0">
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<xs:restriction base="xs:string">
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<xs:attribute name="version" default="1.3">
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<xs:attribute name="date" default="July 2007">
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<xs:enumeration value="July 2007"/>
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<xs:attribute name="contact" default="Joint Research Centre, European Commission">
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<xs:attribute name="email" default="JRC-IHCP-COMPUTOX@ec.europa.eu">
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<xs:enumeration value="JRC-IHCP-COMPUTOX@ec.europa.eu"/>
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</xs:restriction>
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</xs:simpleType>
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<xs:attribute name="url" default="http://ihcp.jrc.ec.europa.eu/">
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<xs:enumeration value="http://ihcp.jrc.ec.europa.eu/"/>
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<xs:element name="QMRF_chapters">
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<xs:complexType>
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<xs:sequence>
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<xs:element ref="QSAR_identifier"/>
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<xs:element ref="QSAR_General_information"/>
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<xs:element ref="QSAR_Endpoint"/>
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<xs:element ref="QSAR_Algorithm"/>
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<xs:element maxOccurs="unbounded" ref="QSAR_Applicability_domain"/>
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<xs:element ref="QSAR_Robustness"/>
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<xs:element maxOccurs="unbounded" ref="QSAR_Predictivity"/>
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<xs:element ref="QSAR_Interpretation"/>
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<xs:element ref="QSAR_Miscelaneous"/>
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<xs:element ref="QMRF_Summary"/>
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<!-- Chapter 1 -->
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<xs:element name="QSAR_identifier">
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<xs:sequence>
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<xs:element ref="QSAR_title"/>
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<xs:element ref="QSAR_models"/>
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<xs:element ref="QSAR_software"/>
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</xs:sequence>
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<xs:attribute name="chapter" default="1">
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<xs:attribute name="name" default="QSAR identifier">
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<xs:enumeration value="QSAR identifier"/>
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<xs:attribute name="help"/>
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<xs:element name="QSAR_title">
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<xs:attribute name="chapter" default="1.1">
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<xs:enumeration value="1.1"/>
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<xs:attribute name="name" default="QSAR identifier (title)">
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<xs:restriction base="xs:string">
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<xs:enumeration value="QSAR identifier (title)"/>
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<xs:attribute name="help" default=""/>
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<xs:element name="QSAR_models">
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<xs:complexType mixed="true">
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<xs:attribute name="chapter" default="1.2">
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<xs:simpleType>
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<xs:enumeration value="1.2"/>
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<xs:attribute name="name" default="Other related models">
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<xs:enumeration value="Other related models"/>
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<xs:attribute name="help" default=""/>
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</xs:complexType>
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</xs:element>
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<xs:element name="QSAR_software">
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<xs:complexType>
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<xs:sequence>
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<xs:element minOccurs="0" maxOccurs="unbounded" ref="software_ref"/>
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</xs:sequence>
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<xs:attribute name="chapter" default="1.3">
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<xs:simpleType>
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<xs:restriction base="xs:string">
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<xs:enumeration value="1.3"/>
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<xs:attribute name="name" default="Software coding the model">
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<xs:simpleType>
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<xs:enumeration value="Software coding the model"/>
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</xs:simpleType>
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</xs:attribute>
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<xs:attribute name="help" default=""/>
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</xs:complexType>
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</xs:element>
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<!-- Reference to Software_catalog -->
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<!-- Chapter 2 -->
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<xs:element name="QSAR_General_information">
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<xs:complexType>
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<xs:sequence>
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<xs:element ref="qmrf_date"/>
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<xs:element ref="qmrf_authors"/>
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<xs:element ref="qmrf_date_revision"/>
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<xs:element ref="qmrf_revision"/>
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<xs:element ref="model_authors"/>
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<xs:element ref="model_date"/>
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<xs:element ref="references"/>
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<xs:element ref="info_availability"/>
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<xs:element ref="related_models"/>
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</xs:sequence>
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<xs:attribute name="chapter" default="2">
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<xs:simpleType>
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<xs:enumeration value="2"/>
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<xs:attribute name="name" default="General information">
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<xs:enumeration value="General information"/>
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<!-- 2.1 Date of QMRF -->
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<xs:element name="qmrf_date">
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<xs:complexType mixed="true">
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<xs:attribute name="chapter" default="2.1">
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<xs:enumeration value="2.1"/>
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<xs:attribute name="name" default="Date of QMRF">
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<xs:restriction base="xs:string">
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<xs:enumeration value="Date of QMRF"/>
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<xs:attribute name="help" default=""/>
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<!-- 2.2. QMRF authors -->
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<xs:element name="qmrf_authors">
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<xs:complexType>
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<xs:sequence>
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<xs:element maxOccurs="unbounded" ref="author_ref"/>
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<xs:attribute name="chapter" default="2.2">
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<xs:simpleType>
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<xs:restriction base="xs:string">
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<xs:enumeration value="2.2"/>
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</xs:attribute>
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<xs:attribute name="name" default="QMRF author(s) and contact details">
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<xs:simpleType>
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<xs:restriction base="xs:string">
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<xs:enumeration value="QMRF author(s) and contact details"/>
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</xs:simpleType>
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</xs:attribute>
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<xs:attribute name="help" default=""/>
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</xs:complexType>
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</xs:element>
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<!-- 2.3 Date of QMRF update -->
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<xs:element name="qmrf_date_revision">
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<xs:complexType mixed="true">
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<xs:attribute name="chapter" default="2.3">
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<xs:simpleType>
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<xs:restriction base="xs:string">
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<xs:enumeration value="2.3"/>
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</xs:restriction>
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</xs:simpleType>
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</xs:attribute>
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<xs:attribute name="name" default="Date of QMRF update(s)">
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<xs:simpleType>
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<xs:restriction base="xs:string">
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<xs:enumeration value="Date of QMRF update(s)"/>
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</xs:restriction>
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</xs:simpleType>
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</xs:attribute>
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<xs:attribute name="help" default=""/>
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</xs:complexType>
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</xs:element>
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<!-- 2.4 QMRF update(s) -->
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<xs:element name="qmrf_revision">
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<xs:complexType mixed="true">
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<xs:attribute name="chapter" default="2.4">
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<xs:simpleType>
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<xs:restriction base="xs:string">
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<xs:enumeration value="2.4"/>
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</xs:restriction>
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</xs:simpleType>
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</xs:attribute>
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<xs:attribute name="name" default="QMRF update(s)">
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<xs:simpleType>
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<xs:restriction base="xs:string">
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<xs:enumeration value="QMRF update(s)"/>
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</xs:restriction>
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</xs:simpleType>
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</xs:attribute>
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<xs:attribute name="help" default=""/>
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</xs:complexType>
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</xs:element>
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<!-- Model developers -->
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<xs:element name="model_authors">
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<xs:complexType>
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<xs:sequence>
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<xs:element maxOccurs="unbounded" ref="author_ref"/>
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</xs:sequence>
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<xs:attribute name="chapter" default="2.5">
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<xs:simpleType>
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<xs:restriction base="xs:string">
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<xs:enumeration value="2.5"/>
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</xs:simpleType>
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</xs:attribute>
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<xs:attribute name="name" default="Model developer(s) and contact details">
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<xs:simpleType>
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<xs:restriction base="xs:string">
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<xs:enumeration value="Model developer(s) and contact details"/>
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</xs:restriction>
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</xs:simpleType>
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</xs:attribute>
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<xs:attribute name="help" default=""/>
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</xs:complexType>
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</xs:element>
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<!-- Date of model development -->
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<xs:element name="model_date">
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<xs:complexType mixed="true">
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<xs:attribute name="chapter" default="2.6">
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<xs:simpleType>
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+
<xs:restriction base="xs:string">
|
|
314
|
+
<xs:enumeration value="2.6"/>
|
|
315
|
+
</xs:restriction>
|
|
316
|
+
</xs:simpleType>
|
|
317
|
+
</xs:attribute>
|
|
318
|
+
<xs:attribute name="name" default="Date of model development and/or publication">
|
|
319
|
+
<xs:simpleType>
|
|
320
|
+
<xs:restriction base="xs:string">
|
|
321
|
+
<xs:enumeration value="Date of model development and/or publication"/>
|
|
322
|
+
</xs:restriction>
|
|
323
|
+
</xs:simpleType>
|
|
324
|
+
</xs:attribute>
|
|
325
|
+
<xs:attribute name="help" default=""/>
|
|
326
|
+
</xs:complexType>
|
|
327
|
+
</xs:element>
|
|
328
|
+
<!-- 2.7 Reference(s) to main scientific papers and/or software package -->
|
|
329
|
+
<xs:element name="references">
|
|
330
|
+
<xs:complexType>
|
|
331
|
+
<xs:sequence>
|
|
332
|
+
<xs:element minOccurs="0" maxOccurs="unbounded" ref="publication_ref"/>
|
|
333
|
+
</xs:sequence>
|
|
334
|
+
<xs:attribute name="chapter" default="2.7">
|
|
335
|
+
<xs:simpleType>
|
|
336
|
+
<xs:restriction base="xs:string">
|
|
337
|
+
<xs:enumeration value="2.7"/>
|
|
338
|
+
</xs:restriction>
|
|
339
|
+
</xs:simpleType>
|
|
340
|
+
</xs:attribute>
|
|
341
|
+
<xs:attribute name="name" default="Reference(s) to main scientific papers and/or software package">
|
|
342
|
+
<xs:simpleType>
|
|
343
|
+
<xs:restriction base="xs:string">
|
|
344
|
+
<xs:enumeration value="Reference(s) to main scientific papers and/or software package"/>
|
|
345
|
+
</xs:restriction>
|
|
346
|
+
</xs:simpleType>
|
|
347
|
+
</xs:attribute>
|
|
348
|
+
<xs:attribute name="help" default=""/>
|
|
349
|
+
</xs:complexType>
|
|
350
|
+
</xs:element>
|
|
351
|
+
<!-- 2.8 Availability of information about the model -->
|
|
352
|
+
<xs:element name="info_availability">
|
|
353
|
+
<xs:complexType mixed="true">
|
|
354
|
+
<xs:attribute name="chapter" default="2.8">
|
|
355
|
+
<xs:simpleType>
|
|
356
|
+
<xs:restriction base="xs:string">
|
|
357
|
+
<xs:enumeration value="2.8"/>
|
|
358
|
+
</xs:restriction>
|
|
359
|
+
</xs:simpleType>
|
|
360
|
+
</xs:attribute>
|
|
361
|
+
<xs:attribute name="name" default="Availability of information about the model">
|
|
362
|
+
<xs:simpleType>
|
|
363
|
+
<xs:restriction base="xs:string">
|
|
364
|
+
<xs:enumeration value="Availability of information about the model"/>
|
|
365
|
+
</xs:restriction>
|
|
366
|
+
</xs:simpleType>
|
|
367
|
+
</xs:attribute>
|
|
368
|
+
<xs:attribute name="help" default=""/>
|
|
369
|
+
</xs:complexType>
|
|
370
|
+
</xs:element>
|
|
371
|
+
<!-- 2.9 Availability of another QMRF for exactly the same model -->
|
|
372
|
+
<xs:element name="related_models">
|
|
373
|
+
<xs:complexType mixed="true">
|
|
374
|
+
<xs:attribute name="chapter" default="2.9">
|
|
375
|
+
<xs:simpleType>
|
|
376
|
+
<xs:restriction base="xs:string">
|
|
377
|
+
<xs:enumeration value="2.9"/>
|
|
378
|
+
</xs:restriction>
|
|
379
|
+
</xs:simpleType>
|
|
380
|
+
</xs:attribute>
|
|
381
|
+
<xs:attribute name="name" default="Availability of another QMRF for exactly the same model">
|
|
382
|
+
<xs:simpleType>
|
|
383
|
+
<xs:restriction base="xs:string">
|
|
384
|
+
<xs:enumeration value="Availability of another QMRF for exactly the same model"/>
|
|
385
|
+
</xs:restriction>
|
|
386
|
+
</xs:simpleType>
|
|
387
|
+
</xs:attribute>
|
|
388
|
+
<xs:attribute name="help" default=""/>
|
|
389
|
+
</xs:complexType>
|
|
390
|
+
</xs:element>
|
|
391
|
+
<!-- Chapter 3 -->
|
|
392
|
+
<xs:element name="QSAR_Endpoint">
|
|
393
|
+
<xs:complexType>
|
|
394
|
+
<xs:sequence>
|
|
395
|
+
<xs:element ref="model_species"/>
|
|
396
|
+
<xs:element ref="model_endpoint"/>
|
|
397
|
+
<xs:element ref="endpoint_comments"/>
|
|
398
|
+
<xs:element ref="endpoint_units"/>
|
|
399
|
+
<xs:element ref="endpoint_variable"/>
|
|
400
|
+
<xs:element ref="endpoint_protocol"/>
|
|
401
|
+
<xs:element ref="endpoint_data_quality"/>
|
|
402
|
+
</xs:sequence>
|
|
403
|
+
<xs:attribute name="chapter" default="3">
|
|
404
|
+
<xs:simpleType>
|
|
405
|
+
<xs:restriction base="xs:string">
|
|
406
|
+
<xs:enumeration value="3"/>
|
|
407
|
+
</xs:restriction>
|
|
408
|
+
</xs:simpleType>
|
|
409
|
+
</xs:attribute>
|
|
410
|
+
<xs:attribute name="name" default="Defining the endpoint - OECD Principle 1">
|
|
411
|
+
<xs:simpleType>
|
|
412
|
+
<xs:restriction base="xs:string">
|
|
413
|
+
<xs:enumeration value="Defining the endpoint - OECD Principle 1"/>
|
|
414
|
+
</xs:restriction>
|
|
415
|
+
</xs:simpleType>
|
|
416
|
+
</xs:attribute>
|
|
417
|
+
<xs:attribute name="help" default=""/>
|
|
418
|
+
</xs:complexType>
|
|
419
|
+
</xs:element>
|
|
420
|
+
<!-- Link to species catalog -->
|
|
421
|
+
<xs:element name="model_species">
|
|
422
|
+
<xs:complexType mixed="true">
|
|
423
|
+
<xs:attribute name="chapter" default="3.1">
|
|
424
|
+
<xs:simpleType>
|
|
425
|
+
<xs:restriction base="xs:string">
|
|
426
|
+
<xs:enumeration value="3.1"/>
|
|
427
|
+
</xs:restriction>
|
|
428
|
+
</xs:simpleType>
|
|
429
|
+
</xs:attribute>
|
|
430
|
+
<xs:attribute name="name" default="Species">
|
|
431
|
+
<xs:simpleType>
|
|
432
|
+
<xs:restriction base="xs:string">
|
|
433
|
+
<xs:enumeration value="Species"/>
|
|
434
|
+
</xs:restriction>
|
|
435
|
+
</xs:simpleType>
|
|
436
|
+
</xs:attribute>
|
|
437
|
+
<xs:attribute name="help" default=""/>
|
|
438
|
+
</xs:complexType>
|
|
439
|
+
</xs:element>
|
|
440
|
+
<!-- Link to endpoint catalog -->
|
|
441
|
+
<xs:element name="model_endpoint">
|
|
442
|
+
<xs:complexType>
|
|
443
|
+
<xs:sequence>
|
|
444
|
+
<xs:element minOccurs="0" maxOccurs="unbounded" ref="endpoint_ref"/>
|
|
445
|
+
</xs:sequence>
|
|
446
|
+
<xs:attribute name="chapter" default="3.2">
|
|
447
|
+
<xs:simpleType>
|
|
448
|
+
<xs:restriction base="xs:string">
|
|
449
|
+
<xs:enumeration value="3.2"/>
|
|
450
|
+
</xs:restriction>
|
|
451
|
+
</xs:simpleType>
|
|
452
|
+
</xs:attribute>
|
|
453
|
+
<xs:attribute name="name" default="Endpoint">
|
|
454
|
+
<xs:simpleType>
|
|
455
|
+
<xs:restriction base="xs:string">
|
|
456
|
+
<xs:enumeration value="Endpoint"/>
|
|
457
|
+
</xs:restriction>
|
|
458
|
+
</xs:simpleType>
|
|
459
|
+
</xs:attribute>
|
|
460
|
+
<xs:attribute name="help" default=""/>
|
|
461
|
+
</xs:complexType>
|
|
462
|
+
</xs:element>
|
|
463
|
+
<!-- endpoints units -->
|
|
464
|
+
<xs:element name="endpoint_comments">
|
|
465
|
+
<xs:complexType mixed="true">
|
|
466
|
+
<xs:attribute name="chapter" default="3.3">
|
|
467
|
+
<xs:simpleType>
|
|
468
|
+
<xs:restriction base="xs:string">
|
|
469
|
+
<xs:enumeration value="3.3"/>
|
|
470
|
+
</xs:restriction>
|
|
471
|
+
</xs:simpleType>
|
|
472
|
+
</xs:attribute>
|
|
473
|
+
<xs:attribute name="name" default="Comment on endpoint">
|
|
474
|
+
<xs:simpleType>
|
|
475
|
+
<xs:restriction base="xs:string">
|
|
476
|
+
<xs:enumeration value="Comment on endpoint"/>
|
|
477
|
+
</xs:restriction>
|
|
478
|
+
</xs:simpleType>
|
|
479
|
+
</xs:attribute>
|
|
480
|
+
<xs:attribute name="help" default=""/>
|
|
481
|
+
</xs:complexType>
|
|
482
|
+
</xs:element>
|
|
483
|
+
<!-- endpoints units -->
|
|
484
|
+
<xs:element name="endpoint_units">
|
|
485
|
+
<xs:complexType mixed="true">
|
|
486
|
+
<xs:attribute name="chapter" default="3.4">
|
|
487
|
+
<xs:simpleType>
|
|
488
|
+
<xs:restriction base="xs:string">
|
|
489
|
+
<xs:enumeration value="3.4"/>
|
|
490
|
+
</xs:restriction>
|
|
491
|
+
</xs:simpleType>
|
|
492
|
+
</xs:attribute>
|
|
493
|
+
<xs:attribute name="name" default="Endpoint units">
|
|
494
|
+
<xs:simpleType>
|
|
495
|
+
<xs:restriction base="xs:string">
|
|
496
|
+
<xs:enumeration value="Endpoint units"/>
|
|
497
|
+
</xs:restriction>
|
|
498
|
+
</xs:simpleType>
|
|
499
|
+
</xs:attribute>
|
|
500
|
+
<xs:attribute name="help" default=""/>
|
|
501
|
+
</xs:complexType>
|
|
502
|
+
</xs:element>
|
|
503
|
+
<!-- dependent variable -->
|
|
504
|
+
<xs:element name="endpoint_variable">
|
|
505
|
+
<xs:complexType mixed="true">
|
|
506
|
+
<xs:attribute name="chapter" default="3.5">
|
|
507
|
+
<xs:simpleType>
|
|
508
|
+
<xs:restriction base="xs:string">
|
|
509
|
+
<xs:enumeration value="3.5"/>
|
|
510
|
+
</xs:restriction>
|
|
511
|
+
</xs:simpleType>
|
|
512
|
+
</xs:attribute>
|
|
513
|
+
<xs:attribute name="name" default="Dependent variable">
|
|
514
|
+
<xs:simpleType>
|
|
515
|
+
<xs:restriction base="xs:string">
|
|
516
|
+
<xs:enumeration value="Dependent variable"/>
|
|
517
|
+
</xs:restriction>
|
|
518
|
+
</xs:simpleType>
|
|
519
|
+
</xs:attribute>
|
|
520
|
+
<xs:attribute name="help" default=""/>
|
|
521
|
+
</xs:complexType>
|
|
522
|
+
</xs:element>
|
|
523
|
+
<!-- Experimental protocol -->
|
|
524
|
+
<xs:element name="endpoint_protocol">
|
|
525
|
+
<xs:complexType mixed="true">
|
|
526
|
+
<xs:attribute name="chapter" default="3.6">
|
|
527
|
+
<xs:simpleType>
|
|
528
|
+
<xs:restriction base="xs:string">
|
|
529
|
+
<xs:enumeration value="3.6"/>
|
|
530
|
+
</xs:restriction>
|
|
531
|
+
</xs:simpleType>
|
|
532
|
+
</xs:attribute>
|
|
533
|
+
<xs:attribute name="name" default="Experimental protocol">
|
|
534
|
+
<xs:simpleType>
|
|
535
|
+
<xs:restriction base="xs:string">
|
|
536
|
+
<xs:enumeration value="Experimental protocol"/>
|
|
537
|
+
</xs:restriction>
|
|
538
|
+
</xs:simpleType>
|
|
539
|
+
</xs:attribute>
|
|
540
|
+
<xs:attribute name="help" default=""/>
|
|
541
|
+
</xs:complexType>
|
|
542
|
+
</xs:element>
|
|
543
|
+
<!-- Endpoint data quality -->
|
|
544
|
+
<xs:element name="endpoint_data_quality">
|
|
545
|
+
<xs:complexType mixed="true">
|
|
546
|
+
<xs:attribute name="chapter" default="3.7">
|
|
547
|
+
<xs:simpleType>
|
|
548
|
+
<xs:restriction base="xs:string">
|
|
549
|
+
<xs:enumeration value="3.7"/>
|
|
550
|
+
</xs:restriction>
|
|
551
|
+
</xs:simpleType>
|
|
552
|
+
</xs:attribute>
|
|
553
|
+
<xs:attribute name="name" default="Endpoint data quality and variability">
|
|
554
|
+
<xs:simpleType>
|
|
555
|
+
<xs:restriction base="xs:string">
|
|
556
|
+
<xs:enumeration value="Endpoint data quality and variability"/>
|
|
557
|
+
</xs:restriction>
|
|
558
|
+
</xs:simpleType>
|
|
559
|
+
</xs:attribute>
|
|
560
|
+
<xs:attribute name="help" default=""/>
|
|
561
|
+
</xs:complexType>
|
|
562
|
+
</xs:element>
|
|
563
|
+
<!-- Chapter 4 -->
|
|
564
|
+
<xs:element name="QSAR_Algorithm">
|
|
565
|
+
<xs:complexType>
|
|
566
|
+
<xs:sequence>
|
|
567
|
+
<xs:element ref="algorithm_type"/>
|
|
568
|
+
<xs:element ref="algorithm_explicit"/>
|
|
569
|
+
<xs:element ref="algorithms_descriptors"/>
|
|
570
|
+
<xs:element ref="descriptors_selection"/>
|
|
571
|
+
<xs:element ref="descriptors_generation"/>
|
|
572
|
+
<xs:element ref="descriptors_generation_software"/>
|
|
573
|
+
<xs:element ref="descriptors_chemicals_ratio"/>
|
|
574
|
+
</xs:sequence>
|
|
575
|
+
<xs:attribute name="chapter" default="4">
|
|
576
|
+
<xs:simpleType>
|
|
577
|
+
<xs:restriction base="xs:string">
|
|
578
|
+
<xs:enumeration value="4"/>
|
|
579
|
+
</xs:restriction>
|
|
580
|
+
</xs:simpleType>
|
|
581
|
+
</xs:attribute>
|
|
582
|
+
<xs:attribute name="name" default="Defining the algorithm - OECD Principle 2">
|
|
583
|
+
<xs:simpleType>
|
|
584
|
+
<xs:restriction base="xs:string">
|
|
585
|
+
<xs:enumeration value="Defining the algorithm - OECD Principle 2"/>
|
|
586
|
+
</xs:restriction>
|
|
587
|
+
</xs:simpleType>
|
|
588
|
+
</xs:attribute>
|
|
589
|
+
<xs:attribute name="help" default=""/>
|
|
590
|
+
</xs:complexType>
|
|
591
|
+
</xs:element>
|
|
592
|
+
<!-- 4.1 Types of model -->
|
|
593
|
+
<xs:element name="algorithm_type">
|
|
594
|
+
<xs:complexType mixed="true">
|
|
595
|
+
<xs:attribute name="chapter" default="4.1">
|
|
596
|
+
<xs:simpleType>
|
|
597
|
+
<xs:restriction base="xs:string">
|
|
598
|
+
<xs:enumeration value="4.1"/>
|
|
599
|
+
</xs:restriction>
|
|
600
|
+
</xs:simpleType>
|
|
601
|
+
</xs:attribute>
|
|
602
|
+
<xs:attribute name="name" default="Type of model">
|
|
603
|
+
<xs:simpleType>
|
|
604
|
+
<xs:restriction base="xs:string">
|
|
605
|
+
<xs:enumeration value="Type of model"/>
|
|
606
|
+
</xs:restriction>
|
|
607
|
+
</xs:simpleType>
|
|
608
|
+
</xs:attribute>
|
|
609
|
+
<xs:attribute name="help" default=""/>
|
|
610
|
+
</xs:complexType>
|
|
611
|
+
</xs:element>
|
|
612
|
+
<!-- 4.2 Explicit algorithm -->
|
|
613
|
+
<xs:element name="algorithm_explicit">
|
|
614
|
+
<xs:complexType>
|
|
615
|
+
<xs:sequence>
|
|
616
|
+
<xs:element minOccurs="0" maxOccurs="unbounded" ref="algorithm_ref"/>
|
|
617
|
+
<xs:element ref="equation"/>
|
|
618
|
+
</xs:sequence>
|
|
619
|
+
<xs:attribute name="chapter" default="4.2">
|
|
620
|
+
<xs:simpleType>
|
|
621
|
+
<xs:restriction base="xs:string">
|
|
622
|
+
<xs:enumeration value="4.2"/>
|
|
623
|
+
</xs:restriction>
|
|
624
|
+
</xs:simpleType>
|
|
625
|
+
</xs:attribute>
|
|
626
|
+
<xs:attribute name="name" default="Explicit algorithm">
|
|
627
|
+
<xs:simpleType>
|
|
628
|
+
<xs:restriction base="xs:string">
|
|
629
|
+
<xs:enumeration value="Explicit algorithm"/>
|
|
630
|
+
</xs:restriction>
|
|
631
|
+
</xs:simpleType>
|
|
632
|
+
</xs:attribute>
|
|
633
|
+
<xs:attribute name="help" default=""/>
|
|
634
|
+
</xs:complexType>
|
|
635
|
+
</xs:element>
|
|
636
|
+
<xs:element name="equation" type="xs:string"/>
|
|
637
|
+
<!--
|
|
638
|
+
4.3 Comments on algorithm - removed in 1.2
|
|
639
|
+
<!ELEMENT algorithm_comments (#PCDATA)>
|
|
640
|
+
<!ATTLIST algorithm_comments chapter CDATA #FIXED "4.3" name CDATA #FIXED "Comments on algorithm" help CDATA "" >
|
|
641
|
+
-->
|
|
642
|
+
<!-- 4.3 Descriptors in model -->
|
|
643
|
+
<xs:element name="algorithms_descriptors">
|
|
644
|
+
<xs:complexType>
|
|
645
|
+
<xs:sequence>
|
|
646
|
+
<xs:element minOccurs="0" maxOccurs="unbounded" ref="descriptor_ref"/>
|
|
647
|
+
</xs:sequence>
|
|
648
|
+
<xs:attribute name="chapter" default="4.3">
|
|
649
|
+
<xs:simpleType>
|
|
650
|
+
<xs:restriction base="xs:string">
|
|
651
|
+
<xs:enumeration value="4.3"/>
|
|
652
|
+
</xs:restriction>
|
|
653
|
+
</xs:simpleType>
|
|
654
|
+
</xs:attribute>
|
|
655
|
+
<xs:attribute name="name" default="Descriptors in the model">
|
|
656
|
+
<xs:simpleType>
|
|
657
|
+
<xs:restriction base="xs:string">
|
|
658
|
+
<xs:enumeration value="Descriptors in the model"/>
|
|
659
|
+
</xs:restriction>
|
|
660
|
+
</xs:simpleType>
|
|
661
|
+
</xs:attribute>
|
|
662
|
+
<xs:attribute name="help" default=""/>
|
|
663
|
+
</xs:complexType>
|
|
664
|
+
</xs:element>
|
|
665
|
+
<!-- 4.4 Descriptor selection -->
|
|
666
|
+
<xs:element name="descriptors_selection">
|
|
667
|
+
<xs:complexType mixed="true">
|
|
668
|
+
<xs:attribute name="chapter" default="4.4">
|
|
669
|
+
<xs:simpleType>
|
|
670
|
+
<xs:restriction base="xs:string">
|
|
671
|
+
<xs:enumeration value="4.4"/>
|
|
672
|
+
</xs:restriction>
|
|
673
|
+
</xs:simpleType>
|
|
674
|
+
</xs:attribute>
|
|
675
|
+
<xs:attribute name="name" default="Descriptor selection">
|
|
676
|
+
<xs:simpleType>
|
|
677
|
+
<xs:restriction base="xs:string">
|
|
678
|
+
<xs:enumeration value="Descriptor selection"/>
|
|
679
|
+
</xs:restriction>
|
|
680
|
+
</xs:simpleType>
|
|
681
|
+
</xs:attribute>
|
|
682
|
+
<xs:attribute name="help" default=""/>
|
|
683
|
+
</xs:complexType>
|
|
684
|
+
</xs:element>
|
|
685
|
+
<!-- 4.5 Descriptor generator -->
|
|
686
|
+
<xs:element name="descriptors_generation">
|
|
687
|
+
<xs:complexType mixed="true">
|
|
688
|
+
<xs:attribute name="chapter" default="4.5">
|
|
689
|
+
<xs:simpleType>
|
|
690
|
+
<xs:restriction base="xs:string">
|
|
691
|
+
<xs:enumeration value="4.5"/>
|
|
692
|
+
</xs:restriction>
|
|
693
|
+
</xs:simpleType>
|
|
694
|
+
</xs:attribute>
|
|
695
|
+
<xs:attribute name="name" default="Algorithm and descriptor generation">
|
|
696
|
+
<xs:simpleType>
|
|
697
|
+
<xs:restriction base="xs:string">
|
|
698
|
+
<xs:enumeration value="Algorithm and descriptor generation"/>
|
|
699
|
+
</xs:restriction>
|
|
700
|
+
</xs:simpleType>
|
|
701
|
+
</xs:attribute>
|
|
702
|
+
<xs:attribute name="help" default=""/>
|
|
703
|
+
</xs:complexType>
|
|
704
|
+
</xs:element>
|
|
705
|
+
<!-- 4.6 Software name and version for descriptor generation todo - ref to Software catalog -->
|
|
706
|
+
<xs:element name="descriptors_generation_software">
|
|
707
|
+
<xs:complexType>
|
|
708
|
+
<xs:sequence>
|
|
709
|
+
<xs:element minOccurs="0" maxOccurs="unbounded" ref="software_ref"/>
|
|
710
|
+
</xs:sequence>
|
|
711
|
+
<xs:attribute name="chapter" default="4.6">
|
|
712
|
+
<xs:simpleType>
|
|
713
|
+
<xs:restriction base="xs:string">
|
|
714
|
+
<xs:enumeration value="4.6"/>
|
|
715
|
+
</xs:restriction>
|
|
716
|
+
</xs:simpleType>
|
|
717
|
+
</xs:attribute>
|
|
718
|
+
<xs:attribute name="name" default="Software name and version for descriptor generation">
|
|
719
|
+
<xs:simpleType>
|
|
720
|
+
<xs:restriction base="xs:string">
|
|
721
|
+
<xs:enumeration value="Software name and version for descriptor generation"/>
|
|
722
|
+
</xs:restriction>
|
|
723
|
+
</xs:simpleType>
|
|
724
|
+
</xs:attribute>
|
|
725
|
+
<xs:attribute name="help" default=""/>
|
|
726
|
+
<xs:attribute name="options"/>
|
|
727
|
+
</xs:complexType>
|
|
728
|
+
</xs:element>
|
|
729
|
+
<!-- 4.7 Descriptors/Chemicals ratio -->
|
|
730
|
+
<xs:element name="descriptors_chemicals_ratio">
|
|
731
|
+
<xs:complexType mixed="true">
|
|
732
|
+
<xs:attribute name="chapter" default="4.7">
|
|
733
|
+
<xs:simpleType>
|
|
734
|
+
<xs:restriction base="xs:string">
|
|
735
|
+
<xs:enumeration value="4.7"/>
|
|
736
|
+
</xs:restriction>
|
|
737
|
+
</xs:simpleType>
|
|
738
|
+
</xs:attribute>
|
|
739
|
+
<xs:attribute name="name" default="Chemicals/Descriptors ratio">
|
|
740
|
+
<xs:simpleType>
|
|
741
|
+
<xs:restriction base="xs:string">
|
|
742
|
+
<xs:enumeration value="Chemicals/Descriptors ratio"/>
|
|
743
|
+
</xs:restriction>
|
|
744
|
+
</xs:simpleType>
|
|
745
|
+
</xs:attribute>
|
|
746
|
+
<xs:attribute name="help" default=""/>
|
|
747
|
+
</xs:complexType>
|
|
748
|
+
</xs:element>
|
|
749
|
+
<!-- Chapter 5 -->
|
|
750
|
+
<xs:element name="QSAR_Applicability_domain">
|
|
751
|
+
<xs:complexType>
|
|
752
|
+
<xs:sequence>
|
|
753
|
+
<xs:element ref="app_domain_description"/>
|
|
754
|
+
<xs:element ref="app_domain_method"/>
|
|
755
|
+
<xs:element ref="app_domain_software"/>
|
|
756
|
+
<xs:element ref="applicability_limits"/>
|
|
757
|
+
</xs:sequence>
|
|
758
|
+
<xs:attribute name="chapter" default="5">
|
|
759
|
+
<xs:simpleType>
|
|
760
|
+
<xs:restriction base="xs:string">
|
|
761
|
+
<xs:enumeration value="5"/>
|
|
762
|
+
</xs:restriction>
|
|
763
|
+
</xs:simpleType>
|
|
764
|
+
</xs:attribute>
|
|
765
|
+
<xs:attribute name="name" default="Defining the applicability domain - OECD Principle 3">
|
|
766
|
+
<xs:simpleType>
|
|
767
|
+
<xs:restriction base="xs:string">
|
|
768
|
+
<xs:enumeration value="Defining the applicability domain - OECD Principle 3"/>
|
|
769
|
+
</xs:restriction>
|
|
770
|
+
</xs:simpleType>
|
|
771
|
+
</xs:attribute>
|
|
772
|
+
<xs:attribute name="help" default=""/>
|
|
773
|
+
</xs:complexType>
|
|
774
|
+
</xs:element>
|
|
775
|
+
<!-- 5.1 Description of the applicability domain of the model -->
|
|
776
|
+
<xs:element name="app_domain_description">
|
|
777
|
+
<xs:complexType mixed="true">
|
|
778
|
+
<xs:attribute name="chapter" default="5.1">
|
|
779
|
+
<xs:simpleType>
|
|
780
|
+
<xs:restriction base="xs:string">
|
|
781
|
+
<xs:enumeration value="5.1"/>
|
|
782
|
+
</xs:restriction>
|
|
783
|
+
</xs:simpleType>
|
|
784
|
+
</xs:attribute>
|
|
785
|
+
<xs:attribute name="name" default="Description of the applicability domain of the model">
|
|
786
|
+
<xs:simpleType>
|
|
787
|
+
<xs:restriction base="xs:string">
|
|
788
|
+
<xs:enumeration value="Description of the applicability domain of the model"/>
|
|
789
|
+
</xs:restriction>
|
|
790
|
+
</xs:simpleType>
|
|
791
|
+
</xs:attribute>
|
|
792
|
+
<xs:attribute name="help" default=""/>
|
|
793
|
+
</xs:complexType>
|
|
794
|
+
</xs:element>
|
|
795
|
+
<!-- 5.2 Description of the applicability domain of the model -->
|
|
796
|
+
<xs:element name="app_domain_method">
|
|
797
|
+
<xs:complexType mixed="true">
|
|
798
|
+
<xs:attribute name="chapter" default="5.2">
|
|
799
|
+
<xs:simpleType>
|
|
800
|
+
<xs:restriction base="xs:string">
|
|
801
|
+
<xs:enumeration value="5.2"/>
|
|
802
|
+
</xs:restriction>
|
|
803
|
+
</xs:simpleType>
|
|
804
|
+
</xs:attribute>
|
|
805
|
+
<xs:attribute name="name" default="Method used to assess the applicability domain">
|
|
806
|
+
<xs:simpleType>
|
|
807
|
+
<xs:restriction base="xs:string">
|
|
808
|
+
<xs:enumeration value="Method used to assess the applicability domain"/>
|
|
809
|
+
</xs:restriction>
|
|
810
|
+
</xs:simpleType>
|
|
811
|
+
</xs:attribute>
|
|
812
|
+
<xs:attribute name="help" default=""/>
|
|
813
|
+
</xs:complexType>
|
|
814
|
+
</xs:element>
|
|
815
|
+
<!-- 5.3 Software name and version for applicability domain assessment -->
|
|
816
|
+
<xs:element name="app_domain_software">
|
|
817
|
+
<xs:complexType>
|
|
818
|
+
<xs:sequence>
|
|
819
|
+
<xs:element minOccurs="0" maxOccurs="unbounded" ref="software_ref"/>
|
|
820
|
+
</xs:sequence>
|
|
821
|
+
<xs:attribute name="chapter" default="5.3">
|
|
822
|
+
<xs:simpleType>
|
|
823
|
+
<xs:restriction base="xs:string">
|
|
824
|
+
<xs:enumeration value="5.3"/>
|
|
825
|
+
</xs:restriction>
|
|
826
|
+
</xs:simpleType>
|
|
827
|
+
</xs:attribute>
|
|
828
|
+
<xs:attribute name="name" default="Software name and version for applicability domain assessment">
|
|
829
|
+
<xs:simpleType>
|
|
830
|
+
<xs:restriction base="xs:string">
|
|
831
|
+
<xs:enumeration value="Software name and version for applicability domain assessment"/>
|
|
832
|
+
</xs:restriction>
|
|
833
|
+
</xs:simpleType>
|
|
834
|
+
</xs:attribute>
|
|
835
|
+
<xs:attribute name="help" default=""/>
|
|
836
|
+
</xs:complexType>
|
|
837
|
+
</xs:element>
|
|
838
|
+
<!-- 5.4 Description of the applicability domain of the model -->
|
|
839
|
+
<xs:element name="applicability_limits">
|
|
840
|
+
<xs:complexType mixed="true">
|
|
841
|
+
<xs:attribute name="chapter" default="5.4">
|
|
842
|
+
<xs:simpleType>
|
|
843
|
+
<xs:restriction base="xs:string">
|
|
844
|
+
<xs:enumeration value="5.4"/>
|
|
845
|
+
</xs:restriction>
|
|
846
|
+
</xs:simpleType>
|
|
847
|
+
</xs:attribute>
|
|
848
|
+
<xs:attribute name="name" default="Limits of applicability">
|
|
849
|
+
<xs:simpleType>
|
|
850
|
+
<xs:restriction base="xs:string">
|
|
851
|
+
<xs:enumeration value="Limits of applicability"/>
|
|
852
|
+
</xs:restriction>
|
|
853
|
+
</xs:simpleType>
|
|
854
|
+
</xs:attribute>
|
|
855
|
+
<xs:attribute name="help" default=""/>
|
|
856
|
+
</xs:complexType>
|
|
857
|
+
</xs:element>
|
|
858
|
+
<!-- Chapter 6 -->
|
|
859
|
+
<xs:element name="QSAR_Robustness">
|
|
860
|
+
<xs:complexType>
|
|
861
|
+
<xs:sequence>
|
|
862
|
+
<xs:element ref="training_set_availability"/>
|
|
863
|
+
<xs:element ref="training_set_data"/>
|
|
864
|
+
<xs:element ref="training_set_descriptors"/>
|
|
865
|
+
<xs:element ref="dependent_var_availability"/>
|
|
866
|
+
<xs:element ref="other_info"/>
|
|
867
|
+
<xs:element ref="preprocessing"/>
|
|
868
|
+
<xs:element ref="goodness_of_fit"/>
|
|
869
|
+
<xs:element ref="loo"/>
|
|
870
|
+
<xs:element ref="lmo"/>
|
|
871
|
+
<xs:element ref="yscrambling"/>
|
|
872
|
+
<xs:element ref="bootstrap"/>
|
|
873
|
+
<xs:element ref="other_statistics"/>
|
|
874
|
+
</xs:sequence>
|
|
875
|
+
<xs:attribute name="chapter" default="6">
|
|
876
|
+
<xs:simpleType>
|
|
877
|
+
<xs:restriction base="xs:string">
|
|
878
|
+
<xs:enumeration value="6"/>
|
|
879
|
+
</xs:restriction>
|
|
880
|
+
</xs:simpleType>
|
|
881
|
+
</xs:attribute>
|
|
882
|
+
<xs:attribute name="name" default="Internal validation - OECD Principle 4">
|
|
883
|
+
<xs:simpleType>
|
|
884
|
+
<xs:restriction base="xs:string">
|
|
885
|
+
<xs:enumeration value="Internal validation - OECD Principle 4"/>
|
|
886
|
+
</xs:restriction>
|
|
887
|
+
</xs:simpleType>
|
|
888
|
+
</xs:attribute>
|
|
889
|
+
<xs:attribute name="help" default=""/>
|
|
890
|
+
</xs:complexType>
|
|
891
|
+
</xs:element>
|
|
892
|
+
<!-- 6.1 Availability of the training set -->
|
|
893
|
+
<xs:element name="training_set_availability">
|
|
894
|
+
<xs:complexType mixed="true">
|
|
895
|
+
<xs:attribute name="chapter" default="6.1">
|
|
896
|
+
<xs:simpleType>
|
|
897
|
+
<xs:restriction base="xs:string">
|
|
898
|
+
<xs:enumeration value="6.1"/>
|
|
899
|
+
</xs:restriction>
|
|
900
|
+
</xs:simpleType>
|
|
901
|
+
</xs:attribute>
|
|
902
|
+
<xs:attribute name="answer" use="required">
|
|
903
|
+
<xs:simpleType>
|
|
904
|
+
<xs:restriction base="xs:token">
|
|
905
|
+
<xs:enumeration value="Yes"/>
|
|
906
|
+
<xs:enumeration value="No"/>
|
|
907
|
+
</xs:restriction>
|
|
908
|
+
</xs:simpleType>
|
|
909
|
+
</xs:attribute>
|
|
910
|
+
<xs:attribute name="name" default="Availability of the training set">
|
|
911
|
+
<xs:simpleType>
|
|
912
|
+
<xs:restriction base="xs:string">
|
|
913
|
+
<xs:enumeration value="Availability of the training set"/>
|
|
914
|
+
</xs:restriction>
|
|
915
|
+
</xs:simpleType>
|
|
916
|
+
</xs:attribute>
|
|
917
|
+
<xs:attribute name="help" default=""/>
|
|
918
|
+
</xs:complexType>
|
|
919
|
+
</xs:element>
|
|
920
|
+
<!-- 6.2 Available information for the training set -->
|
|
921
|
+
<xs:element name="training_set_data">
|
|
922
|
+
<xs:complexType mixed="true">
|
|
923
|
+
<xs:attribute name="chapter" default="6.2">
|
|
924
|
+
<xs:simpleType>
|
|
925
|
+
<xs:restriction base="xs:string">
|
|
926
|
+
<xs:enumeration value="6.2"/>
|
|
927
|
+
</xs:restriction>
|
|
928
|
+
</xs:simpleType>
|
|
929
|
+
</xs:attribute>
|
|
930
|
+
<xs:attribute name="name" default="Available information for the training set">
|
|
931
|
+
<xs:simpleType>
|
|
932
|
+
<xs:restriction base="xs:string">
|
|
933
|
+
<xs:enumeration value="Available information for the training set"/>
|
|
934
|
+
</xs:restriction>
|
|
935
|
+
</xs:simpleType>
|
|
936
|
+
</xs:attribute>
|
|
937
|
+
<xs:attribute name="help" default=""/>
|
|
938
|
+
<xs:attribute name="chemname" use="required">
|
|
939
|
+
<xs:simpleType>
|
|
940
|
+
<xs:restriction base="xs:token">
|
|
941
|
+
<xs:enumeration value="Yes"/>
|
|
942
|
+
<xs:enumeration value="No"/>
|
|
943
|
+
</xs:restriction>
|
|
944
|
+
</xs:simpleType>
|
|
945
|
+
</xs:attribute>
|
|
946
|
+
<xs:attribute name="cas" use="required">
|
|
947
|
+
<xs:simpleType>
|
|
948
|
+
<xs:restriction base="xs:token">
|
|
949
|
+
<xs:enumeration value="Yes"/>
|
|
950
|
+
<xs:enumeration value="No"/>
|
|
951
|
+
</xs:restriction>
|
|
952
|
+
</xs:simpleType>
|
|
953
|
+
</xs:attribute>
|
|
954
|
+
<xs:attribute name="smiles" use="required">
|
|
955
|
+
<xs:simpleType>
|
|
956
|
+
<xs:restriction base="xs:token">
|
|
957
|
+
<xs:enumeration value="Yes"/>
|
|
958
|
+
<xs:enumeration value="No"/>
|
|
959
|
+
</xs:restriction>
|
|
960
|
+
</xs:simpleType>
|
|
961
|
+
</xs:attribute>
|
|
962
|
+
<xs:attribute name="inchi" use="required">
|
|
963
|
+
<xs:simpleType>
|
|
964
|
+
<xs:restriction base="xs:token">
|
|
965
|
+
<xs:enumeration value="Yes"/>
|
|
966
|
+
<xs:enumeration value="No"/>
|
|
967
|
+
</xs:restriction>
|
|
968
|
+
</xs:simpleType>
|
|
969
|
+
</xs:attribute>
|
|
970
|
+
<xs:attribute name="mol" use="required">
|
|
971
|
+
<xs:simpleType>
|
|
972
|
+
<xs:restriction base="xs:token">
|
|
973
|
+
<xs:enumeration value="Yes"/>
|
|
974
|
+
<xs:enumeration value="No"/>
|
|
975
|
+
</xs:restriction>
|
|
976
|
+
</xs:simpleType>
|
|
977
|
+
</xs:attribute>
|
|
978
|
+
<xs:attribute name="formula" use="required">
|
|
979
|
+
<xs:simpleType>
|
|
980
|
+
<xs:restriction base="xs:token">
|
|
981
|
+
<xs:enumeration value="Yes"/>
|
|
982
|
+
<xs:enumeration value="No"/>
|
|
983
|
+
</xs:restriction>
|
|
984
|
+
</xs:simpleType>
|
|
985
|
+
</xs:attribute>
|
|
986
|
+
</xs:complexType>
|
|
987
|
+
</xs:element>
|
|
988
|
+
<!-- 6.3 Data for each descriptor variable for the training set -->
|
|
989
|
+
<xs:element name="training_set_descriptors">
|
|
990
|
+
<xs:complexType mixed="true">
|
|
991
|
+
<xs:attribute name="chapter" default="6.3">
|
|
992
|
+
<xs:simpleType>
|
|
993
|
+
<xs:restriction base="xs:string">
|
|
994
|
+
<xs:enumeration value="6.3"/>
|
|
995
|
+
</xs:restriction>
|
|
996
|
+
</xs:simpleType>
|
|
997
|
+
</xs:attribute>
|
|
998
|
+
<xs:attribute name="name" default="Data for each descriptor variable for the training set">
|
|
999
|
+
<xs:simpleType>
|
|
1000
|
+
<xs:restriction base="xs:string">
|
|
1001
|
+
<xs:enumeration value="Data for each descriptor variable for the training set"/>
|
|
1002
|
+
</xs:restriction>
|
|
1003
|
+
</xs:simpleType>
|
|
1004
|
+
</xs:attribute>
|
|
1005
|
+
<xs:attribute name="answer" use="required">
|
|
1006
|
+
<xs:simpleType>
|
|
1007
|
+
<xs:restriction base="xs:token">
|
|
1008
|
+
<xs:enumeration value="All"/>
|
|
1009
|
+
<xs:enumeration value="Some"/>
|
|
1010
|
+
<xs:enumeration value="No"/>
|
|
1011
|
+
<xs:enumeration value="Unknown"/>
|
|
1012
|
+
</xs:restriction>
|
|
1013
|
+
</xs:simpleType>
|
|
1014
|
+
</xs:attribute>
|
|
1015
|
+
<xs:attribute name="help" default=""/>
|
|
1016
|
+
</xs:complexType>
|
|
1017
|
+
</xs:element>
|
|
1018
|
+
<!-- 6.4 Data for the dependent variable for the training set -->
|
|
1019
|
+
<xs:element name="dependent_var_availability">
|
|
1020
|
+
<xs:complexType mixed="true">
|
|
1021
|
+
<xs:attribute name="chapter" default="6.4">
|
|
1022
|
+
<xs:simpleType>
|
|
1023
|
+
<xs:restriction base="xs:string">
|
|
1024
|
+
<xs:enumeration value="6.4"/>
|
|
1025
|
+
</xs:restriction>
|
|
1026
|
+
</xs:simpleType>
|
|
1027
|
+
</xs:attribute>
|
|
1028
|
+
<xs:attribute name="name" default="Data for the dependent variable for the training set">
|
|
1029
|
+
<xs:simpleType>
|
|
1030
|
+
<xs:restriction base="xs:string">
|
|
1031
|
+
<xs:enumeration value="Data for the dependent variable for the training set"/>
|
|
1032
|
+
</xs:restriction>
|
|
1033
|
+
</xs:simpleType>
|
|
1034
|
+
</xs:attribute>
|
|
1035
|
+
<xs:attribute name="answer" use="required">
|
|
1036
|
+
<xs:simpleType>
|
|
1037
|
+
<xs:restriction base="xs:token">
|
|
1038
|
+
<xs:enumeration value="All"/>
|
|
1039
|
+
<xs:enumeration value="Some"/>
|
|
1040
|
+
<xs:enumeration value="No"/>
|
|
1041
|
+
<xs:enumeration value="Unknown"/>
|
|
1042
|
+
</xs:restriction>
|
|
1043
|
+
</xs:simpleType>
|
|
1044
|
+
</xs:attribute>
|
|
1045
|
+
<xs:attribute name="help" default=""/>
|
|
1046
|
+
</xs:complexType>
|
|
1047
|
+
</xs:element>
|
|
1048
|
+
<!-- 6.5 Other information about the training set -->
|
|
1049
|
+
<xs:element name="other_info">
|
|
1050
|
+
<xs:complexType mixed="true">
|
|
1051
|
+
<xs:attribute name="chapter" default="6.5">
|
|
1052
|
+
<xs:simpleType>
|
|
1053
|
+
<xs:restriction base="xs:string">
|
|
1054
|
+
<xs:enumeration value="6.5"/>
|
|
1055
|
+
</xs:restriction>
|
|
1056
|
+
</xs:simpleType>
|
|
1057
|
+
</xs:attribute>
|
|
1058
|
+
<xs:attribute name="name" default="Other information about the training set">
|
|
1059
|
+
<xs:simpleType>
|
|
1060
|
+
<xs:restriction base="xs:string">
|
|
1061
|
+
<xs:enumeration value="Other information about the training set"/>
|
|
1062
|
+
</xs:restriction>
|
|
1063
|
+
</xs:simpleType>
|
|
1064
|
+
</xs:attribute>
|
|
1065
|
+
<xs:attribute name="help" default=""/>
|
|
1066
|
+
</xs:complexType>
|
|
1067
|
+
</xs:element>
|
|
1068
|
+
<!-- 6.6 Pre-processing of data before modelling -->
|
|
1069
|
+
<xs:element name="preprocessing">
|
|
1070
|
+
<xs:complexType mixed="true">
|
|
1071
|
+
<xs:attribute name="chapter" default="6.6">
|
|
1072
|
+
<xs:simpleType>
|
|
1073
|
+
<xs:restriction base="xs:string">
|
|
1074
|
+
<xs:enumeration value="6.6"/>
|
|
1075
|
+
</xs:restriction>
|
|
1076
|
+
</xs:simpleType>
|
|
1077
|
+
</xs:attribute>
|
|
1078
|
+
<xs:attribute name="name" default="Pre-processing of data before modelling">
|
|
1079
|
+
<xs:simpleType>
|
|
1080
|
+
<xs:restriction base="xs:string">
|
|
1081
|
+
<xs:enumeration value="Pre-processing of data before modelling"/>
|
|
1082
|
+
</xs:restriction>
|
|
1083
|
+
</xs:simpleType>
|
|
1084
|
+
</xs:attribute>
|
|
1085
|
+
<xs:attribute name="help" default=""/>
|
|
1086
|
+
</xs:complexType>
|
|
1087
|
+
</xs:element>
|
|
1088
|
+
<!-- 6.7 Statistics for goodness-of-fit -->
|
|
1089
|
+
<xs:element name="goodness_of_fit">
|
|
1090
|
+
<xs:complexType mixed="true">
|
|
1091
|
+
<xs:attribute name="chapter" default="6.7">
|
|
1092
|
+
<xs:simpleType>
|
|
1093
|
+
<xs:restriction base="xs:string">
|
|
1094
|
+
<xs:enumeration value="6.7"/>
|
|
1095
|
+
</xs:restriction>
|
|
1096
|
+
</xs:simpleType>
|
|
1097
|
+
</xs:attribute>
|
|
1098
|
+
<xs:attribute name="name" default="Statistics for goodness-of-fit">
|
|
1099
|
+
<xs:simpleType>
|
|
1100
|
+
<xs:restriction base="xs:string">
|
|
1101
|
+
<xs:enumeration value="Statistics for goodness-of-fit"/>
|
|
1102
|
+
</xs:restriction>
|
|
1103
|
+
</xs:simpleType>
|
|
1104
|
+
</xs:attribute>
|
|
1105
|
+
<xs:attribute name="help" default=""/>
|
|
1106
|
+
</xs:complexType>
|
|
1107
|
+
</xs:element>
|
|
1108
|
+
<!-- 6.8 Robustness - Statistics obtained by leave-one-out cross-validation -->
|
|
1109
|
+
<xs:element name="loo">
|
|
1110
|
+
<xs:complexType mixed="true">
|
|
1111
|
+
<xs:attribute name="chapter" default="6.8">
|
|
1112
|
+
<xs:simpleType>
|
|
1113
|
+
<xs:restriction base="xs:string">
|
|
1114
|
+
<xs:enumeration value="6.8"/>
|
|
1115
|
+
</xs:restriction>
|
|
1116
|
+
</xs:simpleType>
|
|
1117
|
+
</xs:attribute>
|
|
1118
|
+
<xs:attribute name="name" default="Robustness - Statistics obtained by leave-one-out cross-validation">
|
|
1119
|
+
<xs:simpleType>
|
|
1120
|
+
<xs:restriction base="xs:string">
|
|
1121
|
+
<xs:enumeration value="Robustness - Statistics obtained by leave-one-out cross-validation"/>
|
|
1122
|
+
</xs:restriction>
|
|
1123
|
+
</xs:simpleType>
|
|
1124
|
+
</xs:attribute>
|
|
1125
|
+
<xs:attribute name="help" default=""/>
|
|
1126
|
+
</xs:complexType>
|
|
1127
|
+
</xs:element>
|
|
1128
|
+
<!-- 6.9 Robustness - Statistics obtained by leave-many-out cross-validation -->
|
|
1129
|
+
<xs:element name="lmo">
|
|
1130
|
+
<xs:complexType mixed="true">
|
|
1131
|
+
<xs:attribute name="chapter" default="6.9">
|
|
1132
|
+
<xs:simpleType>
|
|
1133
|
+
<xs:restriction base="xs:string">
|
|
1134
|
+
<xs:enumeration value="6.9"/>
|
|
1135
|
+
</xs:restriction>
|
|
1136
|
+
</xs:simpleType>
|
|
1137
|
+
</xs:attribute>
|
|
1138
|
+
<xs:attribute name="name" default="Robustness - Statistics obtained by leave-many-out cross-validation">
|
|
1139
|
+
<xs:simpleType>
|
|
1140
|
+
<xs:restriction base="xs:string">
|
|
1141
|
+
<xs:enumeration value="Robustness - Statistics obtained by leave-many-out cross-validation"/>
|
|
1142
|
+
</xs:restriction>
|
|
1143
|
+
</xs:simpleType>
|
|
1144
|
+
</xs:attribute>
|
|
1145
|
+
<xs:attribute name="help" default=""/>
|
|
1146
|
+
</xs:complexType>
|
|
1147
|
+
</xs:element>
|
|
1148
|
+
<!-- 6.10 Robustness - Statistics obtained by Y-scrambling -->
|
|
1149
|
+
<xs:element name="yscrambling">
|
|
1150
|
+
<xs:complexType mixed="true">
|
|
1151
|
+
<xs:attribute name="chapter" default="6.10">
|
|
1152
|
+
<xs:simpleType>
|
|
1153
|
+
<xs:restriction base="xs:string">
|
|
1154
|
+
<xs:enumeration value="6.10"/>
|
|
1155
|
+
</xs:restriction>
|
|
1156
|
+
</xs:simpleType>
|
|
1157
|
+
</xs:attribute>
|
|
1158
|
+
<xs:attribute name="name" default="Robustness - Statistics obtained by Y-scrambling">
|
|
1159
|
+
<xs:simpleType>
|
|
1160
|
+
<xs:restriction base="xs:string">
|
|
1161
|
+
<xs:enumeration value="Robustness - Statistics obtained by Y-scrambling"/>
|
|
1162
|
+
</xs:restriction>
|
|
1163
|
+
</xs:simpleType>
|
|
1164
|
+
</xs:attribute>
|
|
1165
|
+
<xs:attribute name="help" default=""/>
|
|
1166
|
+
</xs:complexType>
|
|
1167
|
+
</xs:element>
|
|
1168
|
+
<!-- 6.11 Robustness - Statistics obtained by bootstrap -->
|
|
1169
|
+
<xs:element name="bootstrap">
|
|
1170
|
+
<xs:complexType mixed="true">
|
|
1171
|
+
<xs:attribute name="chapter" default="6.11">
|
|
1172
|
+
<xs:simpleType>
|
|
1173
|
+
<xs:restriction base="xs:string">
|
|
1174
|
+
<xs:enumeration value="6.11"/>
|
|
1175
|
+
</xs:restriction>
|
|
1176
|
+
</xs:simpleType>
|
|
1177
|
+
</xs:attribute>
|
|
1178
|
+
<xs:attribute name="name" default="Robustness - Statistics obtained by bootstrap">
|
|
1179
|
+
<xs:simpleType>
|
|
1180
|
+
<xs:restriction base="xs:string">
|
|
1181
|
+
<xs:enumeration value="Robustness - Statistics obtained by bootstrap"/>
|
|
1182
|
+
</xs:restriction>
|
|
1183
|
+
</xs:simpleType>
|
|
1184
|
+
</xs:attribute>
|
|
1185
|
+
<xs:attribute name="help" default=""/>
|
|
1186
|
+
</xs:complexType>
|
|
1187
|
+
</xs:element>
|
|
1188
|
+
<!-- 6.12 Robustness - Statistics obtained by other methods -->
|
|
1189
|
+
<xs:element name="other_statistics">
|
|
1190
|
+
<xs:complexType mixed="true">
|
|
1191
|
+
<xs:attribute name="chapter" default="6.12">
|
|
1192
|
+
<xs:simpleType>
|
|
1193
|
+
<xs:restriction base="xs:string">
|
|
1194
|
+
<xs:enumeration value="6.12"/>
|
|
1195
|
+
</xs:restriction>
|
|
1196
|
+
</xs:simpleType>
|
|
1197
|
+
</xs:attribute>
|
|
1198
|
+
<xs:attribute name="name" default="Robustness - Statistics obtained by other methods">
|
|
1199
|
+
<xs:simpleType>
|
|
1200
|
+
<xs:restriction base="xs:string">
|
|
1201
|
+
<xs:enumeration value="Robustness - Statistics obtained by other methods"/>
|
|
1202
|
+
</xs:restriction>
|
|
1203
|
+
</xs:simpleType>
|
|
1204
|
+
</xs:attribute>
|
|
1205
|
+
<xs:attribute name="help" default=""/>
|
|
1206
|
+
</xs:complexType>
|
|
1207
|
+
</xs:element>
|
|
1208
|
+
<!-- Chapter 7 -->
|
|
1209
|
+
<xs:element name="QSAR_Predictivity">
|
|
1210
|
+
<xs:complexType>
|
|
1211
|
+
<xs:sequence>
|
|
1212
|
+
<xs:element ref="validation_set_availability"/>
|
|
1213
|
+
<xs:element ref="validation_set_data"/>
|
|
1214
|
+
<xs:element ref="validation_set_descriptors"/>
|
|
1215
|
+
<xs:element ref="validation_dependent_var_availability"/>
|
|
1216
|
+
<xs:element ref="validation_other_info"/>
|
|
1217
|
+
<xs:element ref="experimental_design"/>
|
|
1218
|
+
<xs:element ref="validation_predictivity"/>
|
|
1219
|
+
<xs:element ref="validation_assessment"/>
|
|
1220
|
+
<xs:element ref="validation_comments"/>
|
|
1221
|
+
</xs:sequence>
|
|
1222
|
+
<xs:attribute name="chapter" default="7">
|
|
1223
|
+
<xs:simpleType>
|
|
1224
|
+
<xs:restriction base="xs:string">
|
|
1225
|
+
<xs:enumeration value="7"/>
|
|
1226
|
+
</xs:restriction>
|
|
1227
|
+
</xs:simpleType>
|
|
1228
|
+
</xs:attribute>
|
|
1229
|
+
<xs:attribute name="name" default="External validation - OECD Principle 4">
|
|
1230
|
+
<xs:simpleType>
|
|
1231
|
+
<xs:restriction base="xs:string">
|
|
1232
|
+
<xs:enumeration value="External validation - OECD Principle 4"/>
|
|
1233
|
+
</xs:restriction>
|
|
1234
|
+
</xs:simpleType>
|
|
1235
|
+
</xs:attribute>
|
|
1236
|
+
<xs:attribute name="help" default=""/>
|
|
1237
|
+
</xs:complexType>
|
|
1238
|
+
</xs:element>
|
|
1239
|
+
<!-- 7.1 Availability of the external validation set -->
|
|
1240
|
+
<xs:element name="validation_set_availability">
|
|
1241
|
+
<xs:complexType mixed="true">
|
|
1242
|
+
<xs:attribute name="chapter" default="7.1">
|
|
1243
|
+
<xs:simpleType>
|
|
1244
|
+
<xs:restriction base="xs:string">
|
|
1245
|
+
<xs:enumeration value="7.1"/>
|
|
1246
|
+
</xs:restriction>
|
|
1247
|
+
</xs:simpleType>
|
|
1248
|
+
</xs:attribute>
|
|
1249
|
+
<xs:attribute name="answer" use="required">
|
|
1250
|
+
<xs:simpleType>
|
|
1251
|
+
<xs:restriction base="xs:token">
|
|
1252
|
+
<xs:enumeration value="Yes"/>
|
|
1253
|
+
<xs:enumeration value="No"/>
|
|
1254
|
+
</xs:restriction>
|
|
1255
|
+
</xs:simpleType>
|
|
1256
|
+
</xs:attribute>
|
|
1257
|
+
<xs:attribute name="name" default="Availability of the external validation set">
|
|
1258
|
+
<xs:simpleType>
|
|
1259
|
+
<xs:restriction base="xs:string">
|
|
1260
|
+
<xs:enumeration value="Availability of the external validation set"/>
|
|
1261
|
+
</xs:restriction>
|
|
1262
|
+
</xs:simpleType>
|
|
1263
|
+
</xs:attribute>
|
|
1264
|
+
<xs:attribute name="help" default=""/>
|
|
1265
|
+
</xs:complexType>
|
|
1266
|
+
</xs:element>
|
|
1267
|
+
<!-- 7.2 Available information for the external validation set -->
|
|
1268
|
+
<xs:element name="validation_set_data">
|
|
1269
|
+
<xs:complexType mixed="true">
|
|
1270
|
+
<xs:attribute name="chapter" default="7.2">
|
|
1271
|
+
<xs:simpleType>
|
|
1272
|
+
<xs:restriction base="xs:string">
|
|
1273
|
+
<xs:enumeration value="7.2"/>
|
|
1274
|
+
</xs:restriction>
|
|
1275
|
+
</xs:simpleType>
|
|
1276
|
+
</xs:attribute>
|
|
1277
|
+
<xs:attribute name="name" default="Available information for the external validation set">
|
|
1278
|
+
<xs:simpleType>
|
|
1279
|
+
<xs:restriction base="xs:string">
|
|
1280
|
+
<xs:enumeration value="Available information for the external validation set"/>
|
|
1281
|
+
</xs:restriction>
|
|
1282
|
+
</xs:simpleType>
|
|
1283
|
+
</xs:attribute>
|
|
1284
|
+
<xs:attribute name="help" default=""/>
|
|
1285
|
+
<xs:attribute name="chemname" use="required">
|
|
1286
|
+
<xs:simpleType>
|
|
1287
|
+
<xs:restriction base="xs:token">
|
|
1288
|
+
<xs:enumeration value="Yes"/>
|
|
1289
|
+
<xs:enumeration value="No"/>
|
|
1290
|
+
</xs:restriction>
|
|
1291
|
+
</xs:simpleType>
|
|
1292
|
+
</xs:attribute>
|
|
1293
|
+
<xs:attribute name="cas" use="required">
|
|
1294
|
+
<xs:simpleType>
|
|
1295
|
+
<xs:restriction base="xs:token">
|
|
1296
|
+
<xs:enumeration value="Yes"/>
|
|
1297
|
+
<xs:enumeration value="No"/>
|
|
1298
|
+
</xs:restriction>
|
|
1299
|
+
</xs:simpleType>
|
|
1300
|
+
</xs:attribute>
|
|
1301
|
+
<xs:attribute name="smiles" use="required">
|
|
1302
|
+
<xs:simpleType>
|
|
1303
|
+
<xs:restriction base="xs:token">
|
|
1304
|
+
<xs:enumeration value="Yes"/>
|
|
1305
|
+
<xs:enumeration value="No"/>
|
|
1306
|
+
</xs:restriction>
|
|
1307
|
+
</xs:simpleType>
|
|
1308
|
+
</xs:attribute>
|
|
1309
|
+
<xs:attribute name="inchi" use="required">
|
|
1310
|
+
<xs:simpleType>
|
|
1311
|
+
<xs:restriction base="xs:token">
|
|
1312
|
+
<xs:enumeration value="Yes"/>
|
|
1313
|
+
<xs:enumeration value="No"/>
|
|
1314
|
+
</xs:restriction>
|
|
1315
|
+
</xs:simpleType>
|
|
1316
|
+
</xs:attribute>
|
|
1317
|
+
<xs:attribute name="mol" use="required">
|
|
1318
|
+
<xs:simpleType>
|
|
1319
|
+
<xs:restriction base="xs:token">
|
|
1320
|
+
<xs:enumeration value="Yes"/>
|
|
1321
|
+
<xs:enumeration value="No"/>
|
|
1322
|
+
</xs:restriction>
|
|
1323
|
+
</xs:simpleType>
|
|
1324
|
+
</xs:attribute>
|
|
1325
|
+
<xs:attribute name="formula" use="required">
|
|
1326
|
+
<xs:simpleType>
|
|
1327
|
+
<xs:restriction base="xs:token">
|
|
1328
|
+
<xs:enumeration value="Yes"/>
|
|
1329
|
+
<xs:enumeration value="No"/>
|
|
1330
|
+
</xs:restriction>
|
|
1331
|
+
</xs:simpleType>
|
|
1332
|
+
</xs:attribute>
|
|
1333
|
+
</xs:complexType>
|
|
1334
|
+
</xs:element>
|
|
1335
|
+
<!-- 7.3 Data for each descriptor variable for the external validation set -->
|
|
1336
|
+
<xs:element name="validation_set_descriptors">
|
|
1337
|
+
<xs:complexType mixed="true">
|
|
1338
|
+
<xs:attribute name="chapter" default="7.3">
|
|
1339
|
+
<xs:simpleType>
|
|
1340
|
+
<xs:restriction base="xs:string">
|
|
1341
|
+
<xs:enumeration value="7.3"/>
|
|
1342
|
+
</xs:restriction>
|
|
1343
|
+
</xs:simpleType>
|
|
1344
|
+
</xs:attribute>
|
|
1345
|
+
<xs:attribute name="name" default="Data for each descriptor variable for the external validation set">
|
|
1346
|
+
<xs:simpleType>
|
|
1347
|
+
<xs:restriction base="xs:string">
|
|
1348
|
+
<xs:enumeration value="Data for each descriptor variable for the external validation set"/>
|
|
1349
|
+
</xs:restriction>
|
|
1350
|
+
</xs:simpleType>
|
|
1351
|
+
</xs:attribute>
|
|
1352
|
+
<xs:attribute name="answer" use="required">
|
|
1353
|
+
<xs:simpleType>
|
|
1354
|
+
<xs:restriction base="xs:token">
|
|
1355
|
+
<xs:enumeration value="All"/>
|
|
1356
|
+
<xs:enumeration value="Some"/>
|
|
1357
|
+
<xs:enumeration value="No"/>
|
|
1358
|
+
<xs:enumeration value="Unknown"/>
|
|
1359
|
+
</xs:restriction>
|
|
1360
|
+
</xs:simpleType>
|
|
1361
|
+
</xs:attribute>
|
|
1362
|
+
<xs:attribute name="help" default=""/>
|
|
1363
|
+
</xs:complexType>
|
|
1364
|
+
</xs:element>
|
|
1365
|
+
<!-- 7.4 Data for the dependent variable for the external validation set -->
|
|
1366
|
+
<xs:element name="validation_dependent_var_availability">
|
|
1367
|
+
<xs:complexType mixed="true">
|
|
1368
|
+
<xs:attribute name="chapter" default="7.4">
|
|
1369
|
+
<xs:simpleType>
|
|
1370
|
+
<xs:restriction base="xs:string">
|
|
1371
|
+
<xs:enumeration value="7.4"/>
|
|
1372
|
+
</xs:restriction>
|
|
1373
|
+
</xs:simpleType>
|
|
1374
|
+
</xs:attribute>
|
|
1375
|
+
<xs:attribute name="name" default="Data for the dependent variable for the external validation set">
|
|
1376
|
+
<xs:simpleType>
|
|
1377
|
+
<xs:restriction base="xs:string">
|
|
1378
|
+
<xs:enumeration value="Data for the dependent variable for the external validation set"/>
|
|
1379
|
+
</xs:restriction>
|
|
1380
|
+
</xs:simpleType>
|
|
1381
|
+
</xs:attribute>
|
|
1382
|
+
<xs:attribute name="answer" use="required">
|
|
1383
|
+
<xs:simpleType>
|
|
1384
|
+
<xs:restriction base="xs:token">
|
|
1385
|
+
<xs:enumeration value="All"/>
|
|
1386
|
+
<xs:enumeration value="Some"/>
|
|
1387
|
+
<xs:enumeration value="No"/>
|
|
1388
|
+
<xs:enumeration value="Unknown"/>
|
|
1389
|
+
</xs:restriction>
|
|
1390
|
+
</xs:simpleType>
|
|
1391
|
+
</xs:attribute>
|
|
1392
|
+
<xs:attribute name="help" default=""/>
|
|
1393
|
+
</xs:complexType>
|
|
1394
|
+
</xs:element>
|
|
1395
|
+
<!-- 7.5 Other information about the external validation set -->
|
|
1396
|
+
<xs:element name="validation_other_info">
|
|
1397
|
+
<xs:complexType mixed="true">
|
|
1398
|
+
<xs:attribute name="chapter" default="7.5">
|
|
1399
|
+
<xs:simpleType>
|
|
1400
|
+
<xs:restriction base="xs:string">
|
|
1401
|
+
<xs:enumeration value="7.5"/>
|
|
1402
|
+
</xs:restriction>
|
|
1403
|
+
</xs:simpleType>
|
|
1404
|
+
</xs:attribute>
|
|
1405
|
+
<xs:attribute name="name" default="Other information about the external validation set">
|
|
1406
|
+
<xs:simpleType>
|
|
1407
|
+
<xs:restriction base="xs:string">
|
|
1408
|
+
<xs:enumeration value="Other information about the external validation set"/>
|
|
1409
|
+
</xs:restriction>
|
|
1410
|
+
</xs:simpleType>
|
|
1411
|
+
</xs:attribute>
|
|
1412
|
+
<xs:attribute name="help" default=""/>
|
|
1413
|
+
</xs:complexType>
|
|
1414
|
+
</xs:element>
|
|
1415
|
+
<!-- 7.6 Experimental design for data splitting -->
|
|
1416
|
+
<xs:element name="experimental_design">
|
|
1417
|
+
<xs:complexType mixed="true">
|
|
1418
|
+
<xs:attribute name="chapter" default="7.6">
|
|
1419
|
+
<xs:simpleType>
|
|
1420
|
+
<xs:restriction base="xs:string">
|
|
1421
|
+
<xs:enumeration value="7.6"/>
|
|
1422
|
+
</xs:restriction>
|
|
1423
|
+
</xs:simpleType>
|
|
1424
|
+
</xs:attribute>
|
|
1425
|
+
<xs:attribute name="name" default="Experimental design of test set">
|
|
1426
|
+
<xs:simpleType>
|
|
1427
|
+
<xs:restriction base="xs:string">
|
|
1428
|
+
<xs:enumeration value="Experimental design of test set"/>
|
|
1429
|
+
</xs:restriction>
|
|
1430
|
+
</xs:simpleType>
|
|
1431
|
+
</xs:attribute>
|
|
1432
|
+
<xs:attribute name="help" default=""/>
|
|
1433
|
+
</xs:complexType>
|
|
1434
|
+
</xs:element>
|
|
1435
|
+
<!-- 7.7 Predictivity - Statistics obtained by external validation -->
|
|
1436
|
+
<xs:element name="validation_predictivity">
|
|
1437
|
+
<xs:complexType mixed="true">
|
|
1438
|
+
<xs:attribute name="chapter" default="7.7">
|
|
1439
|
+
<xs:simpleType>
|
|
1440
|
+
<xs:restriction base="xs:string">
|
|
1441
|
+
<xs:enumeration value="7.7"/>
|
|
1442
|
+
</xs:restriction>
|
|
1443
|
+
</xs:simpleType>
|
|
1444
|
+
</xs:attribute>
|
|
1445
|
+
<xs:attribute name="name" default="Predictivity - Statistics obtained by external validation">
|
|
1446
|
+
<xs:simpleType>
|
|
1447
|
+
<xs:restriction base="xs:string">
|
|
1448
|
+
<xs:enumeration value="Predictivity - Statistics obtained by external validation"/>
|
|
1449
|
+
</xs:restriction>
|
|
1450
|
+
</xs:simpleType>
|
|
1451
|
+
</xs:attribute>
|
|
1452
|
+
<xs:attribute name="help" default=""/>
|
|
1453
|
+
</xs:complexType>
|
|
1454
|
+
</xs:element>
|
|
1455
|
+
<!-- 7.8 Predictivity - Assessment of the external validation set -->
|
|
1456
|
+
<xs:element name="validation_assessment">
|
|
1457
|
+
<xs:complexType mixed="true">
|
|
1458
|
+
<xs:attribute name="chapter" default="7.8">
|
|
1459
|
+
<xs:simpleType>
|
|
1460
|
+
<xs:restriction base="xs:string">
|
|
1461
|
+
<xs:enumeration value="7.8"/>
|
|
1462
|
+
</xs:restriction>
|
|
1463
|
+
</xs:simpleType>
|
|
1464
|
+
</xs:attribute>
|
|
1465
|
+
<xs:attribute name="name" default="Predictivity - Assessment of the external validation set">
|
|
1466
|
+
<xs:simpleType>
|
|
1467
|
+
<xs:restriction base="xs:string">
|
|
1468
|
+
<xs:enumeration value="Predictivity - Assessment of the external validation set"/>
|
|
1469
|
+
</xs:restriction>
|
|
1470
|
+
</xs:simpleType>
|
|
1471
|
+
</xs:attribute>
|
|
1472
|
+
<xs:attribute name="help" default=""/>
|
|
1473
|
+
</xs:complexType>
|
|
1474
|
+
</xs:element>
|
|
1475
|
+
<!-- 7.9 Comments on the external validation of the model -->
|
|
1476
|
+
<xs:element name="validation_comments">
|
|
1477
|
+
<xs:complexType mixed="true">
|
|
1478
|
+
<xs:attribute name="chapter" default="7.9">
|
|
1479
|
+
<xs:simpleType>
|
|
1480
|
+
<xs:restriction base="xs:string">
|
|
1481
|
+
<xs:enumeration value="7.9"/>
|
|
1482
|
+
</xs:restriction>
|
|
1483
|
+
</xs:simpleType>
|
|
1484
|
+
</xs:attribute>
|
|
1485
|
+
<xs:attribute name="name" default="Comments on the external validation of the model">
|
|
1486
|
+
<xs:simpleType>
|
|
1487
|
+
<xs:restriction base="xs:string">
|
|
1488
|
+
<xs:enumeration value="Comments on the external validation of the model"/>
|
|
1489
|
+
</xs:restriction>
|
|
1490
|
+
</xs:simpleType>
|
|
1491
|
+
</xs:attribute>
|
|
1492
|
+
<xs:attribute name="help" default=""/>
|
|
1493
|
+
</xs:complexType>
|
|
1494
|
+
</xs:element>
|
|
1495
|
+
<!-- Chapter 8 -->
|
|
1496
|
+
<xs:element name="QSAR_Interpretation">
|
|
1497
|
+
<xs:complexType>
|
|
1498
|
+
<xs:sequence>
|
|
1499
|
+
<xs:element ref="mechanistic_basis"/>
|
|
1500
|
+
<xs:element ref="mechanistic_basis_comments"/>
|
|
1501
|
+
<xs:element ref="mechanistic_basis_info"/>
|
|
1502
|
+
</xs:sequence>
|
|
1503
|
+
<xs:attribute name="chapter" default="8">
|
|
1504
|
+
<xs:simpleType>
|
|
1505
|
+
<xs:restriction base="xs:string">
|
|
1506
|
+
<xs:enumeration value="8"/>
|
|
1507
|
+
</xs:restriction>
|
|
1508
|
+
</xs:simpleType>
|
|
1509
|
+
</xs:attribute>
|
|
1510
|
+
<xs:attribute name="name" default="Providing a mechanistic interpretation - OECD Principle 5">
|
|
1511
|
+
<xs:simpleType>
|
|
1512
|
+
<xs:restriction base="xs:string">
|
|
1513
|
+
<xs:enumeration value="Providing a mechanistic interpretation - OECD Principle 5"/>
|
|
1514
|
+
</xs:restriction>
|
|
1515
|
+
</xs:simpleType>
|
|
1516
|
+
</xs:attribute>
|
|
1517
|
+
<xs:attribute name="help" default=""/>
|
|
1518
|
+
</xs:complexType>
|
|
1519
|
+
</xs:element>
|
|
1520
|
+
<!-- 8.1 Mechanistic basis of the model: -->
|
|
1521
|
+
<xs:element name="mechanistic_basis">
|
|
1522
|
+
<xs:complexType mixed="true">
|
|
1523
|
+
<xs:attribute name="chapter" default="8.1">
|
|
1524
|
+
<xs:simpleType>
|
|
1525
|
+
<xs:restriction base="xs:string">
|
|
1526
|
+
<xs:enumeration value="8.1"/>
|
|
1527
|
+
</xs:restriction>
|
|
1528
|
+
</xs:simpleType>
|
|
1529
|
+
</xs:attribute>
|
|
1530
|
+
<xs:attribute name="name" default="Mechanistic basis of the model">
|
|
1531
|
+
<xs:simpleType>
|
|
1532
|
+
<xs:restriction base="xs:string">
|
|
1533
|
+
<xs:enumeration value="Mechanistic basis of the model"/>
|
|
1534
|
+
</xs:restriction>
|
|
1535
|
+
</xs:simpleType>
|
|
1536
|
+
</xs:attribute>
|
|
1537
|
+
<xs:attribute name="help" default=""/>
|
|
1538
|
+
</xs:complexType>
|
|
1539
|
+
</xs:element>
|
|
1540
|
+
<!-- 8.2 A priori or a posteriori mechanistic interpretation -->
|
|
1541
|
+
<xs:element name="mechanistic_basis_comments">
|
|
1542
|
+
<xs:complexType mixed="true">
|
|
1543
|
+
<xs:attribute name="chapter" default="8.2">
|
|
1544
|
+
<xs:simpleType>
|
|
1545
|
+
<xs:restriction base="xs:string">
|
|
1546
|
+
<xs:enumeration value="8.2"/>
|
|
1547
|
+
</xs:restriction>
|
|
1548
|
+
</xs:simpleType>
|
|
1549
|
+
</xs:attribute>
|
|
1550
|
+
<xs:attribute name="name" default="A priori or a posteriori mechanistic interpretation">
|
|
1551
|
+
<xs:simpleType>
|
|
1552
|
+
<xs:restriction base="xs:string">
|
|
1553
|
+
<xs:enumeration value="A priori or a posteriori mechanistic interpretation"/>
|
|
1554
|
+
</xs:restriction>
|
|
1555
|
+
</xs:simpleType>
|
|
1556
|
+
</xs:attribute>
|
|
1557
|
+
<xs:attribute name="help" default=""/>
|
|
1558
|
+
</xs:complexType>
|
|
1559
|
+
</xs:element>
|
|
1560
|
+
<!-- 8.3 Other information about the mechanistic interpretation -->
|
|
1561
|
+
<xs:element name="mechanistic_basis_info">
|
|
1562
|
+
<xs:complexType mixed="true">
|
|
1563
|
+
<xs:attribute name="chapter" default="8.3">
|
|
1564
|
+
<xs:simpleType>
|
|
1565
|
+
<xs:restriction base="xs:string">
|
|
1566
|
+
<xs:enumeration value="8.3"/>
|
|
1567
|
+
</xs:restriction>
|
|
1568
|
+
</xs:simpleType>
|
|
1569
|
+
</xs:attribute>
|
|
1570
|
+
<xs:attribute name="name" default="Other information about the mechanistic interpretation">
|
|
1571
|
+
<xs:simpleType>
|
|
1572
|
+
<xs:restriction base="xs:string">
|
|
1573
|
+
<xs:enumeration value="Other information about the mechanistic interpretation"/>
|
|
1574
|
+
</xs:restriction>
|
|
1575
|
+
</xs:simpleType>
|
|
1576
|
+
</xs:attribute>
|
|
1577
|
+
<xs:attribute name="help" default=""/>
|
|
1578
|
+
</xs:complexType>
|
|
1579
|
+
</xs:element>
|
|
1580
|
+
<!-- Chapter 9 -->
|
|
1581
|
+
<xs:element name="QSAR_Miscelaneous">
|
|
1582
|
+
<xs:complexType>
|
|
1583
|
+
<xs:sequence>
|
|
1584
|
+
<xs:element ref="comments"/>
|
|
1585
|
+
<xs:element ref="bibliography"/>
|
|
1586
|
+
<xs:element ref="attachments"/>
|
|
1587
|
+
</xs:sequence>
|
|
1588
|
+
<xs:attribute name="chapter" default="9">
|
|
1589
|
+
<xs:simpleType>
|
|
1590
|
+
<xs:restriction base="xs:string">
|
|
1591
|
+
<xs:enumeration value="9"/>
|
|
1592
|
+
</xs:restriction>
|
|
1593
|
+
</xs:simpleType>
|
|
1594
|
+
</xs:attribute>
|
|
1595
|
+
<xs:attribute name="name" default="Miscellaneous information">
|
|
1596
|
+
<xs:simpleType>
|
|
1597
|
+
<xs:restriction base="xs:string">
|
|
1598
|
+
<xs:enumeration value="Miscellaneous information"/>
|
|
1599
|
+
</xs:restriction>
|
|
1600
|
+
</xs:simpleType>
|
|
1601
|
+
</xs:attribute>
|
|
1602
|
+
<xs:attribute name="help" default=""/>
|
|
1603
|
+
</xs:complexType>
|
|
1604
|
+
</xs:element>
|
|
1605
|
+
<!-- 9.1 Comments -->
|
|
1606
|
+
<xs:element name="comments">
|
|
1607
|
+
<xs:complexType mixed="true">
|
|
1608
|
+
<xs:attribute name="chapter" default="9.1">
|
|
1609
|
+
<xs:simpleType>
|
|
1610
|
+
<xs:restriction base="xs:string">
|
|
1611
|
+
<xs:enumeration value="9.1"/>
|
|
1612
|
+
</xs:restriction>
|
|
1613
|
+
</xs:simpleType>
|
|
1614
|
+
</xs:attribute>
|
|
1615
|
+
<xs:attribute name="name" default="Comments">
|
|
1616
|
+
<xs:simpleType>
|
|
1617
|
+
<xs:restriction base="xs:string">
|
|
1618
|
+
<xs:enumeration value="Comments"/>
|
|
1619
|
+
</xs:restriction>
|
|
1620
|
+
</xs:simpleType>
|
|
1621
|
+
</xs:attribute>
|
|
1622
|
+
<xs:attribute name="help" default=""/>
|
|
1623
|
+
</xs:complexType>
|
|
1624
|
+
</xs:element>
|
|
1625
|
+
<!-- 9.2 Bibliography -->
|
|
1626
|
+
<xs:element name="bibliography">
|
|
1627
|
+
<xs:complexType>
|
|
1628
|
+
<xs:sequence>
|
|
1629
|
+
<xs:element minOccurs="0" maxOccurs="unbounded" ref="publication_ref"/>
|
|
1630
|
+
</xs:sequence>
|
|
1631
|
+
<xs:attribute name="chapter" default="9.2">
|
|
1632
|
+
<xs:simpleType>
|
|
1633
|
+
<xs:restriction base="xs:string">
|
|
1634
|
+
<xs:enumeration value="9.2"/>
|
|
1635
|
+
</xs:restriction>
|
|
1636
|
+
</xs:simpleType>
|
|
1637
|
+
</xs:attribute>
|
|
1638
|
+
<xs:attribute name="name" default="Bibliography">
|
|
1639
|
+
<xs:simpleType>
|
|
1640
|
+
<xs:restriction base="xs:string">
|
|
1641
|
+
<xs:enumeration value="Bibliography"/>
|
|
1642
|
+
</xs:restriction>
|
|
1643
|
+
</xs:simpleType>
|
|
1644
|
+
</xs:attribute>
|
|
1645
|
+
<xs:attribute name="help" default=""/>
|
|
1646
|
+
</xs:complexType>
|
|
1647
|
+
</xs:element>
|
|
1648
|
+
<!-- 9.3 Supporting information -->
|
|
1649
|
+
<!-- added embedded attribute, expecting CDATA in Base64 v1.2 -->
|
|
1650
|
+
<xs:element name="attachments">
|
|
1651
|
+
<xs:complexType>
|
|
1652
|
+
<xs:sequence>
|
|
1653
|
+
<xs:element ref="attachment_training_data"/>
|
|
1654
|
+
<xs:element ref="attachment_validation_data"/>
|
|
1655
|
+
<xs:element ref="attachment_documents"/>
|
|
1656
|
+
</xs:sequence>
|
|
1657
|
+
<xs:attribute name="chapter" default="9.3">
|
|
1658
|
+
<xs:simpleType>
|
|
1659
|
+
<xs:restriction base="xs:string">
|
|
1660
|
+
<xs:enumeration value="9.3"/>
|
|
1661
|
+
</xs:restriction>
|
|
1662
|
+
</xs:simpleType>
|
|
1663
|
+
</xs:attribute>
|
|
1664
|
+
<xs:attribute name="name" default="Supporting information">
|
|
1665
|
+
<xs:simpleType>
|
|
1666
|
+
<xs:restriction base="xs:string">
|
|
1667
|
+
<xs:enumeration value="Supporting information"/>
|
|
1668
|
+
</xs:restriction>
|
|
1669
|
+
</xs:simpleType>
|
|
1670
|
+
</xs:attribute>
|
|
1671
|
+
<xs:attribute name="help" default=""/>
|
|
1672
|
+
</xs:complexType>
|
|
1673
|
+
</xs:element>
|
|
1674
|
+
<xs:element name="attachment_training_data">
|
|
1675
|
+
<xs:complexType>
|
|
1676
|
+
<xs:sequence>
|
|
1677
|
+
<xs:element minOccurs="0" maxOccurs="unbounded" ref="molecules"/>
|
|
1678
|
+
</xs:sequence>
|
|
1679
|
+
</xs:complexType>
|
|
1680
|
+
</xs:element>
|
|
1681
|
+
<xs:element name="attachment_validation_data">
|
|
1682
|
+
<xs:complexType>
|
|
1683
|
+
<xs:sequence>
|
|
1684
|
+
<xs:element minOccurs="0" maxOccurs="unbounded" ref="molecules"/>
|
|
1685
|
+
</xs:sequence>
|
|
1686
|
+
</xs:complexType>
|
|
1687
|
+
</xs:element>
|
|
1688
|
+
<xs:element name="attachment_documents">
|
|
1689
|
+
<xs:complexType>
|
|
1690
|
+
<xs:sequence>
|
|
1691
|
+
<xs:element minOccurs="0" maxOccurs="unbounded" ref="document"/>
|
|
1692
|
+
</xs:sequence>
|
|
1693
|
+
</xs:complexType>
|
|
1694
|
+
</xs:element>
|
|
1695
|
+
<xs:element name="molecules">
|
|
1696
|
+
<xs:complexType>
|
|
1697
|
+
<xs:attribute name="embedded">
|
|
1698
|
+
<xs:simpleType>
|
|
1699
|
+
<xs:restriction base="xs:token">
|
|
1700
|
+
<xs:enumeration value="Yes"/>
|
|
1701
|
+
<xs:enumeration value="No"/>
|
|
1702
|
+
</xs:restriction>
|
|
1703
|
+
</xs:simpleType>
|
|
1704
|
+
</xs:attribute>
|
|
1705
|
+
<xs:attribute name="url" use="required"/>
|
|
1706
|
+
<xs:attribute name="filetype"/>
|
|
1707
|
+
<xs:attribute name="description"/>
|
|
1708
|
+
</xs:complexType>
|
|
1709
|
+
</xs:element>
|
|
1710
|
+
<!-- http://www.ch.ic.ac.uk/chemime/Chemical MIME types -->
|
|
1711
|
+
<xs:element name="document">
|
|
1712
|
+
<xs:complexType>
|
|
1713
|
+
<xs:attribute name="embedded">
|
|
1714
|
+
<xs:simpleType>
|
|
1715
|
+
<xs:restriction base="xs:token">
|
|
1716
|
+
<xs:enumeration value="Yes"/>
|
|
1717
|
+
<xs:enumeration value="No"/>
|
|
1718
|
+
</xs:restriction>
|
|
1719
|
+
</xs:simpleType>
|
|
1720
|
+
</xs:attribute>
|
|
1721
|
+
<xs:attribute name="url" use="required"/>
|
|
1722
|
+
<xs:attribute name="filetype"/>
|
|
1723
|
+
<xs:attribute name="description"/>
|
|
1724
|
+
</xs:complexType>
|
|
1725
|
+
</xs:element>
|
|
1726
|
+
<!-- 10. Summary (ECB Inventory) -->
|
|
1727
|
+
<xs:element name="QMRF_Summary">
|
|
1728
|
+
<xs:complexType>
|
|
1729
|
+
<xs:sequence>
|
|
1730
|
+
<xs:element ref="QMRF_number"/>
|
|
1731
|
+
<xs:element ref="date_publication"/>
|
|
1732
|
+
<xs:element ref="keywords"/>
|
|
1733
|
+
<xs:element ref="summary_comments"/>
|
|
1734
|
+
</xs:sequence>
|
|
1735
|
+
<xs:attribute name="chapter" default="10">
|
|
1736
|
+
<xs:simpleType>
|
|
1737
|
+
<xs:restriction base="xs:string">
|
|
1738
|
+
<xs:enumeration value="10"/>
|
|
1739
|
+
</xs:restriction>
|
|
1740
|
+
</xs:simpleType>
|
|
1741
|
+
</xs:attribute>
|
|
1742
|
+
<xs:attribute name="name" default="Summary (JRC QSAR Model Database)">
|
|
1743
|
+
<xs:simpleType>
|
|
1744
|
+
<xs:restriction base="xs:string">
|
|
1745
|
+
<xs:enumeration value="Summary (JRC QSAR Model Database)"/>
|
|
1746
|
+
</xs:restriction>
|
|
1747
|
+
</xs:simpleType>
|
|
1748
|
+
</xs:attribute>
|
|
1749
|
+
<xs:attribute name="help" default=""/>
|
|
1750
|
+
</xs:complexType>
|
|
1751
|
+
</xs:element>
|
|
1752
|
+
<!-- 10.1 QMRF number -->
|
|
1753
|
+
<xs:element name="QMRF_number">
|
|
1754
|
+
<xs:complexType mixed="true">
|
|
1755
|
+
<xs:attribute name="chapter" default="10.1">
|
|
1756
|
+
<xs:simpleType>
|
|
1757
|
+
<xs:restriction base="xs:string">
|
|
1758
|
+
<xs:enumeration value="10.1"/>
|
|
1759
|
+
</xs:restriction>
|
|
1760
|
+
</xs:simpleType>
|
|
1761
|
+
</xs:attribute>
|
|
1762
|
+
<xs:attribute name="name" default="QMRF number">
|
|
1763
|
+
<xs:simpleType>
|
|
1764
|
+
<xs:restriction base="xs:string">
|
|
1765
|
+
<xs:enumeration value="QMRF number"/>
|
|
1766
|
+
</xs:restriction>
|
|
1767
|
+
</xs:simpleType>
|
|
1768
|
+
</xs:attribute>
|
|
1769
|
+
<xs:attribute name="help" default=""/>
|
|
1770
|
+
</xs:complexType>
|
|
1771
|
+
</xs:element>
|
|
1772
|
+
<xs:element name="date_publication">
|
|
1773
|
+
<xs:complexType mixed="true">
|
|
1774
|
+
<xs:attribute name="chapter" default="10.2">
|
|
1775
|
+
<xs:simpleType>
|
|
1776
|
+
<xs:restriction base="xs:string">
|
|
1777
|
+
<xs:enumeration value="10.2"/>
|
|
1778
|
+
</xs:restriction>
|
|
1779
|
+
</xs:simpleType>
|
|
1780
|
+
</xs:attribute>
|
|
1781
|
+
<xs:attribute name="name" default="Publication date">
|
|
1782
|
+
<xs:simpleType>
|
|
1783
|
+
<xs:restriction base="xs:string">
|
|
1784
|
+
<xs:enumeration value="Publication date"/>
|
|
1785
|
+
</xs:restriction>
|
|
1786
|
+
</xs:simpleType>
|
|
1787
|
+
</xs:attribute>
|
|
1788
|
+
<xs:attribute name="help" default=""/>
|
|
1789
|
+
</xs:complexType>
|
|
1790
|
+
</xs:element>
|
|
1791
|
+
<xs:element name="keywords">
|
|
1792
|
+
<xs:complexType mixed="true">
|
|
1793
|
+
<xs:attribute name="chapter" default="10.3">
|
|
1794
|
+
<xs:simpleType>
|
|
1795
|
+
<xs:restriction base="xs:string">
|
|
1796
|
+
<xs:enumeration value="10.3"/>
|
|
1797
|
+
</xs:restriction>
|
|
1798
|
+
</xs:simpleType>
|
|
1799
|
+
</xs:attribute>
|
|
1800
|
+
<xs:attribute name="name" default="Keywords">
|
|
1801
|
+
<xs:simpleType>
|
|
1802
|
+
<xs:restriction base="xs:string">
|
|
1803
|
+
<xs:enumeration value="Keywords"/>
|
|
1804
|
+
</xs:restriction>
|
|
1805
|
+
</xs:simpleType>
|
|
1806
|
+
</xs:attribute>
|
|
1807
|
+
<xs:attribute name="help" default=""/>
|
|
1808
|
+
</xs:complexType>
|
|
1809
|
+
</xs:element>
|
|
1810
|
+
<xs:element name="summary_comments">
|
|
1811
|
+
<xs:complexType mixed="true">
|
|
1812
|
+
<xs:attribute name="chapter" default="10.4">
|
|
1813
|
+
<xs:simpleType>
|
|
1814
|
+
<xs:restriction base="xs:string">
|
|
1815
|
+
<xs:enumeration value="10.4"/>
|
|
1816
|
+
</xs:restriction>
|
|
1817
|
+
</xs:simpleType>
|
|
1818
|
+
</xs:attribute>
|
|
1819
|
+
<xs:attribute name="name" default="Comments">
|
|
1820
|
+
<xs:simpleType>
|
|
1821
|
+
<xs:restriction base="xs:string">
|
|
1822
|
+
<xs:enumeration value="Comments"/>
|
|
1823
|
+
</xs:restriction>
|
|
1824
|
+
</xs:simpleType>
|
|
1825
|
+
</xs:attribute>
|
|
1826
|
+
<xs:attribute name="help" default=""/>
|
|
1827
|
+
</xs:complexType>
|
|
1828
|
+
</xs:element>
|
|
1829
|
+
<!-- Misc repositories -->
|
|
1830
|
+
<xs:element name="Catalogs">
|
|
1831
|
+
<xs:complexType>
|
|
1832
|
+
<xs:sequence>
|
|
1833
|
+
<xs:element minOccurs="0" maxOccurs="unbounded" ref="software_catalog"/>
|
|
1834
|
+
<xs:element minOccurs="0" maxOccurs="unbounded" ref="algorithms_catalog"/>
|
|
1835
|
+
<xs:element minOccurs="0" maxOccurs="unbounded" ref="descriptors_catalog"/>
|
|
1836
|
+
<xs:element minOccurs="0" maxOccurs="unbounded" ref="endpoints_catalog"/>
|
|
1837
|
+
<xs:element minOccurs="0" maxOccurs="unbounded" ref="publications_catalog"/>
|
|
1838
|
+
<xs:element minOccurs="0" maxOccurs="unbounded" ref="authors_catalog"/>
|
|
1839
|
+
</xs:sequence>
|
|
1840
|
+
</xs:complexType>
|
|
1841
|
+
</xs:element>
|
|
1842
|
+
<!-- Software catalog -->
|
|
1843
|
+
<xs:element name="software_catalog">
|
|
1844
|
+
<xs:complexType>
|
|
1845
|
+
<xs:sequence>
|
|
1846
|
+
<xs:element minOccurs="0" maxOccurs="unbounded" ref="software"/>
|
|
1847
|
+
</xs:sequence>
|
|
1848
|
+
</xs:complexType>
|
|
1849
|
+
</xs:element>
|
|
1850
|
+
<xs:element name="software">
|
|
1851
|
+
<xs:complexType>
|
|
1852
|
+
<xs:attribute name="id" use="required" type="xs:ID"/>
|
|
1853
|
+
<xs:attribute name="name" use="required"/>
|
|
1854
|
+
<xs:attribute name="url"/>
|
|
1855
|
+
<xs:attribute name="number" use="required"/>
|
|
1856
|
+
<xs:attribute name="description"/>
|
|
1857
|
+
<xs:attribute name="version"/>
|
|
1858
|
+
<xs:attribute name="contact"/>
|
|
1859
|
+
</xs:complexType>
|
|
1860
|
+
</xs:element>
|
|
1861
|
+
<xs:element name="software_ref">
|
|
1862
|
+
<xs:complexType>
|
|
1863
|
+
<xs:attribute name="idref" use="required" type="xs:IDREF"/>
|
|
1864
|
+
<xs:attribute name="catalog" default="software_catalog">
|
|
1865
|
+
<xs:simpleType>
|
|
1866
|
+
<xs:restriction base="xs:string">
|
|
1867
|
+
<xs:enumeration value="software_catalog"/>
|
|
1868
|
+
</xs:restriction>
|
|
1869
|
+
</xs:simpleType>
|
|
1870
|
+
</xs:attribute>
|
|
1871
|
+
</xs:complexType>
|
|
1872
|
+
</xs:element>
|
|
1873
|
+
<!-- Algorithms catalog -->
|
|
1874
|
+
<xs:element name="algorithms_catalog">
|
|
1875
|
+
<xs:complexType>
|
|
1876
|
+
<xs:sequence>
|
|
1877
|
+
<xs:element minOccurs="0" maxOccurs="unbounded" ref="algorithm"/>
|
|
1878
|
+
</xs:sequence>
|
|
1879
|
+
</xs:complexType>
|
|
1880
|
+
</xs:element>
|
|
1881
|
+
<xs:element name="algorithm">
|
|
1882
|
+
<xs:complexType>
|
|
1883
|
+
<xs:attribute name="id" use="required" type="xs:ID"/>
|
|
1884
|
+
<xs:attribute name="definition" use="required"/>
|
|
1885
|
+
<xs:attribute name="description" use="required"/>
|
|
1886
|
+
<xs:attribute name="publication_ref" type="xs:IDREF"/>
|
|
1887
|
+
</xs:complexType>
|
|
1888
|
+
</xs:element>
|
|
1889
|
+
<xs:element name="algorithm_ref">
|
|
1890
|
+
<xs:complexType>
|
|
1891
|
+
<xs:attribute name="idref" use="required" type="xs:IDREF"/>
|
|
1892
|
+
<xs:attribute name="catalog" default="algorithms_catalog">
|
|
1893
|
+
<xs:simpleType>
|
|
1894
|
+
<xs:restriction base="xs:string">
|
|
1895
|
+
<xs:enumeration value="algorithms_catalog"/>
|
|
1896
|
+
</xs:restriction>
|
|
1897
|
+
</xs:simpleType>
|
|
1898
|
+
</xs:attribute>
|
|
1899
|
+
</xs:complexType>
|
|
1900
|
+
</xs:element>
|
|
1901
|
+
<!-- Descriptors catalog -->
|
|
1902
|
+
<xs:element name="descriptors_catalog">
|
|
1903
|
+
<xs:complexType>
|
|
1904
|
+
<xs:sequence>
|
|
1905
|
+
<xs:element minOccurs="0" maxOccurs="unbounded" ref="descriptor"/>
|
|
1906
|
+
</xs:sequence>
|
|
1907
|
+
</xs:complexType>
|
|
1908
|
+
</xs:element>
|
|
1909
|
+
<xs:element name="descriptor">
|
|
1910
|
+
<xs:complexType>
|
|
1911
|
+
<xs:attribute name="id" use="required" type="xs:ID"/>
|
|
1912
|
+
<xs:attribute name="name" use="required"/>
|
|
1913
|
+
<xs:attribute name="units" use="required"/>
|
|
1914
|
+
<xs:attribute name="description" use="required"/>
|
|
1915
|
+
<xs:attribute name="publication_ref" type="xs:IDREF"/>
|
|
1916
|
+
</xs:complexType>
|
|
1917
|
+
</xs:element>
|
|
1918
|
+
<xs:element name="descriptor_ref">
|
|
1919
|
+
<xs:complexType>
|
|
1920
|
+
<xs:attribute name="idref" use="required" type="xs:IDREF"/>
|
|
1921
|
+
<xs:attribute name="catalog" default="descriptors_catalog">
|
|
1922
|
+
<xs:simpleType>
|
|
1923
|
+
<xs:restriction base="xs:string">
|
|
1924
|
+
<xs:enumeration value="descriptors_catalog"/>
|
|
1925
|
+
</xs:restriction>
|
|
1926
|
+
</xs:simpleType>
|
|
1927
|
+
</xs:attribute>
|
|
1928
|
+
</xs:complexType>
|
|
1929
|
+
</xs:element>
|
|
1930
|
+
<!-- Endpoints catalog -->
|
|
1931
|
+
<!-- subgroup attribute added version 0.9 -->
|
|
1932
|
+
<xs:element name="endpoints_catalog">
|
|
1933
|
+
<xs:complexType>
|
|
1934
|
+
<xs:sequence>
|
|
1935
|
+
<xs:element minOccurs="0" maxOccurs="unbounded" ref="endpoint"/>
|
|
1936
|
+
</xs:sequence>
|
|
1937
|
+
</xs:complexType>
|
|
1938
|
+
</xs:element>
|
|
1939
|
+
<xs:element name="endpoint">
|
|
1940
|
+
<xs:complexType>
|
|
1941
|
+
<xs:attribute name="id" use="required" type="xs:ID"/>
|
|
1942
|
+
<xs:attribute name="name" use="required"/>
|
|
1943
|
+
<xs:attribute name="subgroup"/>
|
|
1944
|
+
<xs:attribute name="group"/>
|
|
1945
|
+
</xs:complexType>
|
|
1946
|
+
</xs:element>
|
|
1947
|
+
<xs:element name="endpoint_ref">
|
|
1948
|
+
<xs:complexType>
|
|
1949
|
+
<xs:attribute name="idref" use="required" type="xs:IDREF"/>
|
|
1950
|
+
<xs:attribute name="catalog" default="endpoints_catalog">
|
|
1951
|
+
<xs:simpleType>
|
|
1952
|
+
<xs:restriction base="xs:string">
|
|
1953
|
+
<xs:enumeration value="endpoints_catalog"/>
|
|
1954
|
+
</xs:restriction>
|
|
1955
|
+
</xs:simpleType>
|
|
1956
|
+
</xs:attribute>
|
|
1957
|
+
</xs:complexType>
|
|
1958
|
+
</xs:element>
|
|
1959
|
+
<!-- Authors catalog. Number attribute should be unique, will be used in QMRF number generation -->
|
|
1960
|
+
<xs:element name="authors_catalog">
|
|
1961
|
+
<xs:complexType>
|
|
1962
|
+
<xs:sequence>
|
|
1963
|
+
<xs:element minOccurs="0" maxOccurs="unbounded" ref="author"/>
|
|
1964
|
+
</xs:sequence>
|
|
1965
|
+
</xs:complexType>
|
|
1966
|
+
</xs:element>
|
|
1967
|
+
<xs:element name="author">
|
|
1968
|
+
<xs:complexType>
|
|
1969
|
+
<xs:attribute name="id" use="required" type="xs:ID"/>
|
|
1970
|
+
<xs:attribute name="name" use="required"/>
|
|
1971
|
+
<xs:attribute name="affiliation"/>
|
|
1972
|
+
<xs:attribute name="contact"/>
|
|
1973
|
+
<xs:attribute name="url"/>
|
|
1974
|
+
<xs:attribute name="email"/>
|
|
1975
|
+
<xs:attribute name="number" use="required"/>
|
|
1976
|
+
</xs:complexType>
|
|
1977
|
+
</xs:element>
|
|
1978
|
+
<xs:element name="author_ref">
|
|
1979
|
+
<xs:complexType>
|
|
1980
|
+
<xs:attribute name="idref" use="required" type="xs:IDREF"/>
|
|
1981
|
+
<xs:attribute name="catalog" default="authors_catalog">
|
|
1982
|
+
<xs:simpleType>
|
|
1983
|
+
<xs:restriction base="xs:string">
|
|
1984
|
+
<xs:enumeration value="authors_catalog"/>
|
|
1985
|
+
</xs:restriction>
|
|
1986
|
+
</xs:simpleType>
|
|
1987
|
+
</xs:attribute>
|
|
1988
|
+
</xs:complexType>
|
|
1989
|
+
</xs:element>
|
|
1990
|
+
<!-- Publications catalog -->
|
|
1991
|
+
<xs:element name="publications_catalog">
|
|
1992
|
+
<xs:complexType>
|
|
1993
|
+
<xs:sequence>
|
|
1994
|
+
<xs:element minOccurs="0" maxOccurs="unbounded" ref="publication"/>
|
|
1995
|
+
</xs:sequence>
|
|
1996
|
+
</xs:complexType>
|
|
1997
|
+
</xs:element>
|
|
1998
|
+
<xs:element name="publication">
|
|
1999
|
+
<xs:complexType>
|
|
2000
|
+
<xs:attribute name="id" use="required" type="xs:ID"/>
|
|
2001
|
+
<xs:attribute name="title" use="required"/>
|
|
2002
|
+
<xs:attribute name="url"/>
|
|
2003
|
+
</xs:complexType>
|
|
2004
|
+
</xs:element>
|
|
2005
|
+
<xs:element name="publication_ref">
|
|
2006
|
+
<xs:complexType>
|
|
2007
|
+
<xs:attribute name="idref" use="required" type="xs:IDREF"/>
|
|
2008
|
+
<xs:attribute name="number" default=""/>
|
|
2009
|
+
<xs:attribute name="catalog" default="publications_catalog">
|
|
2010
|
+
<xs:simpleType>
|
|
2011
|
+
<xs:restriction base="xs:string">
|
|
2012
|
+
<xs:enumeration value="publications_catalog"/>
|
|
2013
|
+
</xs:restriction>
|
|
2014
|
+
</xs:simpleType>
|
|
2015
|
+
</xs:attribute>
|
|
2016
|
+
</xs:complexType>
|
|
2017
|
+
</xs:element>
|
|
2018
|
+
</xs:schema>
|