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still not one would call perfect, but moving towards a not completely broken state

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This commit is contained in:
Greg Landrum
2008-03-18 06:50:58 +00:00
parent 307710c7ae
commit 900e499ff9
6 changed files with 103 additions and 45 deletions
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32
Code/Demos/SWIG/java_example/RDKFuncs.cpp
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@@ -10,41 +10,31 @@
#include <GraphMol/SmilesParse/SmilesParse.h>
#include <GraphMol/SmilesParse/SmilesWrite.h>
#include <GraphMol/Substruct/SubstructMatch.h>
#include <GraphMol/ChemReactions/ReactionParser.h>
#include "RDKFuncs.h"
using namespace RDKit;
ROMol *MolFromSmiles(std::string smi) {
return SmilesToMol(smi);
//ROMol *MolFromSmiles(std::string smi) {
ROMOL_SPTR MolFromSmiles(std::string smi) {
return ROMOL_SPTR(SmilesToMol(smi));;
};
ROMol *MolFromSmarts(std::string sma) {
return SmartsToMol(sma);
ROMOL_SPTR MolFromSmarts(std::string sma) {
return ROMOL_SPTR(SmartsToMol(sma));
};
std::string MolToSmiles(ROMol *mol,bool doIsomericSmiles,
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 hasSubstructMatch(ROMol &mol,ROMol &query,bool useChirality,
bool registerQuery){
MatchVectType mv;
return SubstructMatch(mol,query,mv,true,useChirality,registerQuery);
};
#if 0
MatchVectType GetSubstructMatches(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);
};
#endif
std::string PickleMol(RDKit::ROMol *mol){
std::string res="";
RDKit::MolPickler::pickleMol(mol,res);
return res;
}
RDKit::ROMol *MolFromPickle(std::string pkl){
RDKit::ROMol *res=new RDKit::ROMol(pkl);
return res;
}