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Fixes #228

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This commit is contained in:
Greg Landrum
2014-03-05 05:48:17 +01:00
parent 047f0ac189
commit 296bbfb65b
5 changed files with 26 additions and 1 deletions
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4
Code/JavaWrappers/ChemReactions.i
View File

@@ -45,6 +45,10 @@
%include <GraphMol/ChemReactions/ReactionParser.h>
%ignore RDKit::ChemicalReaction::validate(unsigned int &,unsigned int &,bool);
%ignore RDKit::ChemicalReaction::validate(unsigned int &,unsigned int &);
%ignore RDKit::isMoleculeReactantOfReaction(const ChemicalReaction &r,const ROMol &,
unsigned int &);
%ignore RDKit::isMoleculeProductOfReaction(const ChemicalReaction &r,const ROMol &,
unsigned int &);
%extend RDKit::ChemicalReaction {
static RDKit::ChemicalReaction *ReactionFromSmarts(std::string sma){

6
Code/JavaWrappers/gmwrapper/src-test/org/RDKit/ChemReactionTests.java
View File

@@ -66,7 +66,7 @@ public class ChemReactionTests extends GraphMolTest {
rxn.addReactantTemplate(r1);
assertEquals( 1,rxn.getNumReactantTemplates() );
r1 = RWMol.MolFromSmarts("[N:3]");
r1 = RWMol.MolFromSmarts("[N;!$(N-C=O):3]");
rxn.addReactantTemplate(r1);
assertEquals( 2,rxn.getNumReactantTemplates() );
@@ -85,6 +85,10 @@ public class ChemReactionTests extends GraphMolTest {
assertEquals( 1,prods.size() );
assertEquals( 1,prods.get(0).size() );
assertEquals( 3,prods.get(0).get(0).getNumAtoms() );
assertEquals( true, RDKFuncs.isMoleculeReactantOfReaction(rxn,reacts.get(0)) );
assertEquals( false, RDKFuncs.isMoleculeReactantOfReaction(rxn,prods.get(0).get(0)) );
assertEquals( true, RDKFuncs.isMoleculeProductOfReaction(rxn,prods.get(0).get(0)) );
assertEquals( false, RDKFuncs.isMoleculeProductOfReaction(rxn,reacts.get(0)) );
}
@Test