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Support XYZ format for output (#2498)

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This commit is contained in:
Eisuke Kawashima
2019-07-12 12:26:42 +09:00
committed by Greg Landrum
parent 871940fc45
commit b2f755e64b
7 changed files with 160 additions and 1 deletions
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7
Code/JavaWrappers/ROMol.i
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@@ -189,6 +189,13 @@ void setPreferCoordGen(bool);
return RDKit::MolToHELM(*($self));
}
std::string MolToXYZBlock(int confId=-1) {
return RDKit::MolToXYZBlock(*($self), confId);
}
void MolToXYZFile(std::string fName, int confId=-1) {
RDKit::MolToXYZFile(*($self), fName, confId);
}
bool hasSubstructMatch(RDKit::ROMol &query,bool useChirality=false){
RDKit::MatchVectType mv;
return SubstructMatch(*($self),query,mv,true,useChirality);