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/*==============================================*/
/* Copyright (C) 2019 NextMove Software */
/* All rights reserved. */
/* */
/* This file is part of molhash. */
/* */
/* The contents are covered by the terms of the */
/* BSD license, which is included in the file */
/* license.txt. */
/*==============================================*/
#include <GraphMol/RDKitBase.h>
#include <GraphMol/RDKitQueries.h>
#include <GraphMol/SmilesParse/SmilesWrite.h>
#include "nmmolhash.h"
namespace RDKit {
namespace MolHash {
void Strip(RWMol *mol, unsigned int striptype) {
// The order of these operations is significant to some degree
// - Hydrogens should be at the end as that is the common
// use case
if (striptype & static_cast<unsigned>(StripType::AtomStereo)) {
for (auto aptr : mol->atoms()) {
aptr->setChiralTag(RDKit::Atom::CHI_UNSPECIFIED);
}
}
if (striptype & static_cast<unsigned>(StripType::BondStereo)) {
for (auto bptr : mol->bonds()) {
if (bptr->getStereo() > RDKit::Bond::STEREOANY) {
bptr->setStereo(RDKit::Bond::STEREOANY);
}
}
}
if (striptype & static_cast<unsigned>(StripType::Isotope)) {
for (auto aptr : mol->atoms()) {
aptr->setIsotope(0);
}
}
if (striptype & static_cast<unsigned>(StripType::AtomMap)) {
for (auto aptr : mol->atoms()) {
aptr->setAtomMapNum(0);
}
}
if (striptype & static_cast<unsigned>(StripType::Hydrogen)) {
MolOps::removeHs(*mol);
}
}
void SplitMolecule(RWMol *mol, std::vector<RWMol *> &molv) {
RDKit::MOL_SPTR_VECT mfrags = RDKit::MolOps::getMolFrags(*mol);
RDKit::MOL_SPTR_VECT::iterator vit;
for (vit = mfrags.begin(); vit != mfrags.end(); ++vit) {
RDKit::ROMol *wrappedmol =
(*vit).get(); // reach inside the shared pointer...
molv.push_back(new RWMol(*wrappedmol)); // ...and make a copy
}
}
} // namespace MolHash
} // namespace RDKit
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