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code cleanup, more testing

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This commit is contained in:
Greg Landrum
2008-03-18 16:35:25 +00:00
parent 900e499ff9
commit dc4e960587
5 changed files with 104 additions and 37 deletions
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6
Code/Demos/SWIG/java_example/RDKFuncs.cpp
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@@ -9,7 +9,6 @@
#include <GraphMol/MolPickler.h>
#include <GraphMol/SmilesParse/SmilesParse.h>
#include <GraphMol/SmilesParse/SmilesWrite.h>
#include <GraphMol/Substruct/SubstructMatch.h>
#include <GraphMol/ChemReactions/ReactionParser.h>
#include "RDKFuncs.h"
@@ -26,11 +25,6 @@ std::string MolToSmiles(ROMOL_SPTR mol,bool doIsomericSmiles,
bool doKekule, int rootedAtAtom) {
return MolToSmiles(*mol,doIsomericSmiles,doKekule,rootedAtAtom);
};
bool hasSubstructMatch(ROMol &mol,ROMol &query,bool useChirality,
bool registerQuery){
MatchVectType mv;
return SubstructMatch(mol,query,mv,true,useChirality,registerQuery);
};
ChemicalReaction *ReactionFromSmarts(std::string sma) {
return RxnSmartsToChemicalReaction(sma);