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https://github.com/rdkit/rdkit.git
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5dfd67a22a
* copy in, get building, add some basic tests * complete the testing Except for regiosiomers, which do not work * regioisomers work now * backup commit; things work * remove last of NM macros from hashfunctions.cpp * remove last of NM macros from hashfunctions.cpp * remove dependency on the abstraction layer * typo * start using namespaces clang-format * switch to using enums for the HashFunctions and StripTypes * Add initial python wrapper (and tests) * move the new hashing code to the MolHash library still may want to revise the naming of this * Setup deprecation of the older hashing code * better release notes text * change in response to review
60 lines
2.0 KiB
C++
60 lines
2.0 KiB
C++
/*==============================================*/
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/* Copyright (C) 2019 NextMove Software */
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/* All rights reserved. */
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/* */
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/* This file is part of molhash. */
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/* */
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/* The contents are covered by the terms of the */
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/* BSD license, which is included in the file */
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/* license.txt. */
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/*==============================================*/
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#include <GraphMol/RDKitBase.h>
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#include <GraphMol/RDKitQueries.h>
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#include <GraphMol/SmilesParse/SmilesWrite.h>
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#include "nmmolhash.h"
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namespace RDKit {
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namespace MolHash {
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void Strip(RWMol *mol, unsigned int striptype) {
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// The order of these operations is significant to some degree
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// - Hydrogens should be at the end as that is the common
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// use case
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if (striptype & static_cast<unsigned>(StripType::AtomStereo)) {
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for (auto aptr : mol->atoms()) {
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aptr->setChiralTag(RDKit::Atom::CHI_UNSPECIFIED);
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}
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}
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if (striptype & static_cast<unsigned>(StripType::BondStereo)) {
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for (auto bptr : mol->bonds()) {
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if (bptr->getStereo() > RDKit::Bond::STEREOANY)
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bptr->setStereo(RDKit::Bond::STEREOANY);
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}
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}
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if (striptype & static_cast<unsigned>(StripType::Isotope)) {
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for (auto aptr : mol->atoms()) {
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aptr->setIsotope(0);
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}
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}
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if (striptype & static_cast<unsigned>(StripType::AtomMap)) {
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for (auto aptr : mol->atoms()) {
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aptr->setAtomMapNum(0);
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}
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}
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if (striptype & static_cast<unsigned>(StripType::Hydrogen)) {
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MolOps::removeHs(*mol);
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}
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}
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void SplitMolecule(RWMol *mol, std::vector<RWMol *> &molv) {
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RDKit::MOL_SPTR_VECT mfrags = RDKit::MolOps::getMolFrags(*mol);
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RDKit::MOL_SPTR_VECT::iterator vit;
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for (vit = mfrags.begin(); vit != mfrags.end(); ++vit) {
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RDKit::ROMol *wrappedmol =
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(*vit).get(); // reach inside the shared pointer...
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molv.push_back(new RWMol(*wrappedmol)); // ...and make a copy
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}
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}
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} // namespace MolHash
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} // namespace RDKit
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