glydevkit 0.2.0.pre.beta.6-java → 0.2.0.pre.beta.7-java
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- checksums.yaml +4 -4
- data/lib/glydevkit/mol_wurcs.rb +19 -0
- metadata +1 -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: 9e729bf94779c9c4cc7b282c58125c49e7c7c3b74f6a9528a90dc191705b69a5
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data.tar.gz: 1112d99e453014fb601c3bb09241ab4c1acfe46df81ec1aab7b7fe1fc0b0075e
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SHA512:
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metadata.gz:
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data.tar.gz:
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metadata.gz: e4c15ef09bd6692b49afa5866ac5a8f94a962f1fdce970bc9ed2bc84aa746c6a6fdff77b1f721d67671543b720bdb84e40a663ce57ab4f3345b02ced0bff13b0
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data.tar.gz: 2533ec5b096034a1e4a616b8a7d4f45f33ca2564cae194a0da5294650c6d91a4c0d032d06fd80b9cda498242637d3b6998492c1b450e4231416336816212ff3f
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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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