glydevkit 0.2.0.pre.beta.6-java → 0.2.0.pre.beta.8-java
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- checksums.yaml +4 -4
- data/lib/glydevkit/cdk.rb +1 -1
- data/lib/glydevkit/mol_wurcs.rb +19 -0
- metadata +15 -1
checksums.yaml
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@@ -1,7 +1,7 @@
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---
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SHA256:
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metadata.gz:
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data.tar.gz:
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metadata.gz: e72117be7f35a53c3045666402087799c067689520d8f06e0fe47a2b4c63da9b
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data.tar.gz: dea6e4376cea680f081ce7925e616c0ebcdae4be301f43e4416233d12bb085cc
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SHA512:
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metadata.gz:
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data.tar.gz:
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metadata.gz: fdad663f3a199b9832f52b8d05efbff564d0bb453248e3904eea7be17c5035ef9d8702eef06f42de542716fcbf46fdcd93e7b40b443f28f277845e71f3032093
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data.tar.gz: 966c9ca5af99fae16e5ef33f704e9346415bd1d33bea23ed95e691532e830652e6b21984c9762384381c313bb242499765afa2c425e30fc078a5ac2094aafaea
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data/lib/glydevkit/cdk.rb
CHANGED
data/lib/glydevkit/mol_wurcs.rb
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@@ -21,6 +21,12 @@ 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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java_import "org.openscience.cdk.interfaces.IAtomContainer"
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java_import "org.openscience.cdk.smiles.SmilesParser"
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java_import "org.glycoinfo.MolWURCS.exchange.toWURCS.MoleculeToWURCSGraph"
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java_import "org.glycoinfo.WURCSFramework.util.WURCSFactory"
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java_import "org.glycoinfo.WURCSFramework.wurcs.graph.WURCSGraph"
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java_import "org.openscience.cdk.interfaces.IAtomContainer"
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module GlyDevKit
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class MolWURCS
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@@ -41,6 +47,19 @@ class MolWURCS
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end
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end
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def mol2wurcs(smiles)
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parser = SmilesParser.new(DefaultChemObjectBuilder.getInstance)
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molecule = parser.parseSmiles(smiles)
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begin
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graphs = MoleculeToWURCSGraph.new.start(molecule)
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rescue StandardError => e
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puts "An error occurred: #{e.message}"
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puts "This method currently only supports up to WURCSFramework version 1.2.16. You need to downgrade the WURCSFramework using the command: `ruby -r init -e \'Init.switch_WFW_version(\"1.2.16\")\'`."
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raise
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end
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factory = WURCSFactory.new(graphs[0])
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return {"wurcs": factory.getWURCS(), "input": smiles}
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end
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private
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# Reads WURCS and returns a molecule set
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metadata
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--- !ruby/object:Gem::Specification
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name: glydevkit
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version: !ruby/object:Gem::Version
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version: 0.2.0.pre.beta.
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version: 0.2.0.pre.beta.8
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platform: java
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authors:
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- Akihiro Fujita
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@@ -52,6 +52,20 @@ dependencies:
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- - ">="
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- !ruby/object:Gem::Version
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version: '0'
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- !ruby/object:Gem::Dependency
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requirement: !ruby/object:Gem::Requirement
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requirements:
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- - ">="
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- !ruby/object:Gem::Version
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version: '0'
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name: colorize
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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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- !ruby/object:Gem::Version
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version: '0'
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description: The Glycoscience Development Kit (GlyDevKit) is a JRuby library for glyco-informatics
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email:
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- akihirof0005@gmail.com
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