@@ -24,41 +24,55 @@ Installation
2424
2525```
2626use pom.xml and mvn commands to build your project
27- 1) mvn -DskipTests=true install (skip test )
28- 2) mvn install (include test )
29- 3) mvn clean (clean )
30- 4) mvn package
31- 5) mvn -P local clean install -DskipTests=true (fast single jar compilation , skip test )
32- 6) mvn -P local clean install (single jar compilation with test )
27+ 1) mvn clean compile (compile only )
28+ 2) mvn clean test (compile and run tests )
29+ 3) mvn clean install -DskipTests=true (install, skip tests )
30+ 4) mvn clean install (install with tests)
31+ 5) mvn -P local clean install -DskipTests=true (fat jar , skip tests )
32+ 6) mvn -P local clean install (fat jar with tests )
3333```
3434
3535Atom Atom Mapping using Java API
3636=================================
3737
3838``` java
39- public static void main(String [] args) throws Exception {
40- final SmilesGenerator sg = new SmilesGenerator (SmiFlavor . AtomAtomMap );
41- final SmilesParser smilesParser = new SmilesParser (DefaultChemObjectBuilder . getInstance());
42-
43- String reactionSM = " CC(=O)C=C.CC=CC=C>>CC1CC(CC=C1)C(C)=O" ;
44- String reactionName = " DielsAlder" ;
45-
46- IReaction cdkReaction = smilesParser. parseReactionSmiles(reactionSM);
47-
48- IReaction performAtomAtomMapping = performAtomAtomMapping(cdkReaction, reactionName);
49- System . out. println(" AAM sm: " + sg. create(performAtomAtomMapping));
50- }
51-
52- public static IReaction performAtomAtomMapping(IReaction cdkReaction, String reactionName) throws Exception {
53- cdkReaction. setID(reactionName);
54- boolean forceMapping = true ;
55- boolean generate2D = true ;
56- boolean generate3D = false ;
57- StandardizeReaction standardizeReaction = new StandardizeReaction ();
58- ReactionMechanismTool rmt = new ReactionMechanismTool (cdkReaction, forceMapping, generate2D, generate3D, standardizeReaction);
59- MappingSolution s = rmt. getSelectedSolution();
60- IReaction reaction = s. getReaction();
61- return reaction;
39+ import org.openscience.cdk.interfaces.IReaction ;
40+ import org.openscience.cdk.silent.SilentChemObjectBuilder ;
41+ import org.openscience.cdk.smiles.SmiFlavor ;
42+ import org.openscience.cdk.smiles.SmilesGenerator ;
43+ import org.openscience.cdk.smiles.SmilesParser ;
44+ import uk.ac.ebi.reactionblast.mechanism.MappingSolution ;
45+ import uk.ac.ebi.reactionblast.mechanism.ReactionMechanismTool ;
46+ import uk.ac.ebi.reactionblast.tools.StandardizeReaction ;
47+
48+ public class Example {
49+ public static void main (String [] args ) throws Exception {
50+ final SmilesGenerator sg = new SmilesGenerator (SmiFlavor . AtomAtomMap );
51+ final SmilesParser smilesParser = new SmilesParser (SilentChemObjectBuilder . getInstance());
52+
53+ String reactionSM = " CC(=O)C=C.CC=CC=C>>CC1CC(CC=C1)C(C)=O" ;
54+ String reactionName = " DielsAlder" ;
55+
56+ IReaction cdkReaction = smilesParser. parseReactionSmiles(reactionSM);
57+
58+ IReaction performAtomAtomMapping = performAtomAtomMapping(cdkReaction, reactionName);
59+ System . out. println(" AAM sm: " + sg. create(performAtomAtomMapping));
60+ }
61+
62+ public static IReaction performAtomAtomMapping (IReaction cdkReaction , String reactionName ) throws Exception {
63+ cdkReaction. setID(reactionName);
64+ boolean forceMapping = true ;
65+ boolean generate2D = true ;
66+ boolean generate3D = false ;
67+ boolean complexMapping = true ;
68+ boolean acceptNoChange = false ;
69+ StandardizeReaction standardizeReaction = new StandardizeReaction ();
70+ ReactionMechanismTool rmt = new ReactionMechanismTool (
71+ cdkReaction, forceMapping, generate2D, generate3D,
72+ complexMapping, acceptNoChange, standardizeReaction);
73+ MappingSolution s = rmt. getSelectedSolution();
74+ return s. getReaction();
75+ }
6276}
6377```
6478
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