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Fix README: correct API example to match actual constructor signature
- Fix performAtomAtomMapping to use 7-arg constructor (was 5-arg, wrong) - Add missing complexMapping and acceptNoChange parameters - Use SilentChemObjectBuilder instead of DefaultChemObjectBuilder (CDK 2.12) - Add proper import statements to Java example - Clean up Maven build instructions Author: Syed Asad Rahman <asad.rahman@bioinceptionlabs.com>
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README.md

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@@ -24,41 +24,55 @@ Installation
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```
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use pom.xml and mvn commands to build your project
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1) mvn -DskipTests=true install (skip test)
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2) mvn install (include test)
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3) mvn clean (clean)
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4) mvn package
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5) mvn -P local clean install -DskipTests=true (fast single jar compilation, skip test)
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6) mvn -P local clean install (single jar compilation with test)
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1) mvn clean compile (compile only)
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2) mvn clean test (compile and run tests)
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3) mvn clean install -DskipTests=true (install, skip tests)
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4) mvn clean install (install with tests)
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5) mvn -P local clean install -DskipTests=true (fat jar, skip tests)
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6) mvn -P local clean install (fat jar with tests)
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```
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Atom Atom Mapping using Java API
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=================================
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```java
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public static void main(String[] args) throws Exception {
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final SmilesGenerator sg = new SmilesGenerator(SmiFlavor.AtomAtomMap);
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final SmilesParser smilesParser = new SmilesParser(DefaultChemObjectBuilder.getInstance());
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String reactionSM = "CC(=O)C=C.CC=CC=C>>CC1CC(CC=C1)C(C)=O";
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String reactionName = "DielsAlder";
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IReaction cdkReaction = smilesParser.parseReactionSmiles(reactionSM);
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IReaction performAtomAtomMapping = performAtomAtomMapping(cdkReaction, reactionName);
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System.out.println("AAM sm: " + sg.create(performAtomAtomMapping));
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}
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public static IReaction performAtomAtomMapping(IReaction cdkReaction, String reactionName) throws Exception {
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cdkReaction.setID(reactionName);
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boolean forceMapping = true;
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boolean generate2D = true;
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boolean generate3D = false;
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StandardizeReaction standardizeReaction = new StandardizeReaction();
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ReactionMechanismTool rmt = new ReactionMechanismTool(cdkReaction, forceMapping, generate2D, generate3D, standardizeReaction);
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MappingSolution s = rmt.getSelectedSolution();
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IReaction reaction = s.getReaction();
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return reaction;
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import org.openscience.cdk.interfaces.IReaction;
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import org.openscience.cdk.silent.SilentChemObjectBuilder;
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import org.openscience.cdk.smiles.SmiFlavor;
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import org.openscience.cdk.smiles.SmilesGenerator;
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import org.openscience.cdk.smiles.SmilesParser;
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import uk.ac.ebi.reactionblast.mechanism.MappingSolution;
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import uk.ac.ebi.reactionblast.mechanism.ReactionMechanismTool;
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import uk.ac.ebi.reactionblast.tools.StandardizeReaction;
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public class Example {
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public static void main(String[] args) throws Exception {
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final SmilesGenerator sg = new SmilesGenerator(SmiFlavor.AtomAtomMap);
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final SmilesParser smilesParser = new SmilesParser(SilentChemObjectBuilder.getInstance());
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String reactionSM = "CC(=O)C=C.CC=CC=C>>CC1CC(CC=C1)C(C)=O";
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String reactionName = "DielsAlder";
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IReaction cdkReaction = smilesParser.parseReactionSmiles(reactionSM);
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IReaction performAtomAtomMapping = performAtomAtomMapping(cdkReaction, reactionName);
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System.out.println("AAM sm: " + sg.create(performAtomAtomMapping));
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}
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public static IReaction performAtomAtomMapping(IReaction cdkReaction, String reactionName) throws Exception {
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cdkReaction.setID(reactionName);
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boolean forceMapping = true;
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boolean generate2D = true;
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boolean generate3D = false;
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boolean complexMapping = true;
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boolean acceptNoChange = false;
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StandardizeReaction standardizeReaction = new StandardizeReaction();
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ReactionMechanismTool rmt = new ReactionMechanismTool(
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cdkReaction, forceMapping, generate2D, generate3D,
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complexMapping, acceptNoChange, standardizeReaction);
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MappingSolution s = rmt.getSelectedSolution();
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return s.getReaction();
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}
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}
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```
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