glycobook 0.1.0.alpha.23-java → 0.1.0.alpha.25-java
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- checksums.yaml +4 -4
- data/jar.yml +4 -4
- data/lib/glycobook/mol_wurcs.rb +7 -4
- metadata +4 -4
checksums.yaml
CHANGED
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@@ -1,7 +1,7 @@
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1
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---
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SHA256:
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metadata.gz:
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4
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data.tar.gz:
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3
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metadata.gz: b1246f7e09e56a614d5bfc9b3b33001aeb9a95110b53f4a9d9ec980f3e535c6a
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4
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data.tar.gz: 564b31e1e4fa5691208b5dcf29b608860e21863e93b4bb9dea75ca78ecabb29a
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SHA512:
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-
metadata.gz:
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7
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data.tar.gz:
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6
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metadata.gz: 20cd26f759a22e602794cfadd066f4a894fbe76c25dd46dafa5f73c52f093d61fb60b8abd4cec514dc6ec037ad363306fcdd8990d6ce654237534aa2b6935938
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7
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data.tar.gz: 52dc401adc568e347de39478f6d09207ca3ce68703781cfcc316af9ab28ac6bd35a3715d395b06d91e9eceaafe76fbe7a1a519de0fc8a4c2a2e696849edea9e2
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data/jar.yml
CHANGED
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@@ -44,8 +44,8 @@ libraries:
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44
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- name: subsumption
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info: "https://gitlab.glyco.info/glycosmos/subsumption/subsumption"
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47
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-
version: 0.
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48
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-
url: "https://gitlab.glyco.info/glycosmos/subsumption/subsumption/-/package_files/
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47
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+
version: 0.10.0
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url: "https://gitlab.glyco.info/glycosmos/subsumption/subsumption/-/package_files/729/download"
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file: "jar/subsumption.jar"
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- name: archetype
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@@ -66,7 +66,7 @@ libraries:
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url: "https://raw.githubusercontent.com/glycoinfo/MavenRepository/master/org/eurocarbdb/MolecularFramework/1.0.0/MolecularFramework-1.0.0.jar"
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file: "jar/MolecularFramework.jar"
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-
- name:
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- name: TheChemistryDevelopmentKit
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info: https://github.com/cdk/cdk
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version: 2.9
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url: https://github.com/cdk/cdk/releases/download/cdk-2.9/cdk-2.9.jar
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@@ -76,4 +76,4 @@ libraries:
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info: https://gitlab.com/glycoinfo/molwurcs
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version: 0.10.2
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url: https://gitlab.com/glycoinfo/molwurcs/-/package_files/89942780/download
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-
file: jar/MolWURCS.jar
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+
file: jar/MolWURCS.jar
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data/lib/glycobook/mol_wurcs.rb
CHANGED
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@@ -14,17 +14,20 @@ java_import 'org.openscience.cdk.io.SDFWriter'
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java_import 'org.openscience.cdk.smiles.SmiFlavor'
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java_import 'org.openscience.cdk.smiles.SmilesGenerator'
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java_import 'org.openscience.cdk.silent.SilentChemObjectBuilder'
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-
java_import 'java.io.StringReader'
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java_import 'java.nio.file.Files'
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java_import 'java.nio.file.Paths'
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java_import 'java.io.IOException'
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java_import 'java.lang.System'
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java_import 'java.util.ArrayList'
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java_import 'java.io.StringWriter'
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java_import 'java.io.IOException'
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java_import 'java.io.StringReader'
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module GlycoBook
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26
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-
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-
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class MolWURCS
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# @param [String] w String of WURCS
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# @param [String] format: smiles or sdf
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# @return [String] string with specified molecular descriptor
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def wurcs2mol(w,format)
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mols = read_wurcs(w)
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return {"flag": false,"wurcs": w, "message": "WURCS strings that could not be parsed to the atomic level"} if mols.nil?
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metadata
CHANGED
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@@ -1,14 +1,14 @@
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1
1
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--- !ruby/object:Gem::Specification
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name: glycobook
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version: !ruby/object:Gem::Version
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4
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-
version: 0.1.0.alpha.
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4
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version: 0.1.0.alpha.25
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platform: java
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authors:
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- Akihiro Fujita
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autorequire:
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bindir: bin
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cert_chain: []
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date:
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date: 2024-04-30 00:00:00.000000000 Z
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dependencies:
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- !ruby/object:Gem::Dependency
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requirement: !ruby/object:Gem::Requirement
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@@ -17,8 +17,8 @@ dependencies:
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- !ruby/object:Gem::Version
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version: 0.0.2
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name: java
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type: :runtime
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prerelease: false
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type: :runtime
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version_requirements: !ruby/object:Gem::Requirement
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requirements:
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- - "~>"
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@@ -64,7 +64,7 @@ required_rubygems_version: !ruby/object:Gem::Requirement
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- !ruby/object:Gem::Version
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version: 1.3.1
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requirements: []
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-
rubygems_version: 3.
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+
rubygems_version: 3.3.26
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signing_key:
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specification_version: 4
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summary: Glycobook is a JRuby library for glycaninformatics
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