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2c3c7d4257
* add ability to block atoms/bonds from participating in tautomer zones * be more structured with the atom flag * response to review --------- Co-authored-by: = <=>
62 lines
2.6 KiB
C++
62 lines
2.6 KiB
C++
//
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// Copyright (C) 2020-2022 Greg Landrum and other RDKit contributors
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//
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// @@ All Rights Reserved @@
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// This file is part of the RDKit.
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// The contents are covered by the terms of the BSD license
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// which is included in the file license.txt, found at the root
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// of the RDKit source tree.
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//
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#include <RDBoost/python.h>
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#include <GraphMol/RDKitBase.h>
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#include <GraphMol/MolHash/MolHash.h>
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#include <RDBoost/Wrap.h>
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namespace python = boost::python;
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using namespace RDKit;
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namespace {
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std::string MolHashHelper(const ROMol &mol, MolHash::HashFunction func,
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bool useCXSmiles, unsigned cxFlagsToSkip) {
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RWMol cpy(mol);
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return MolHash::MolHash(&cpy, func, useCXSmiles, cxFlagsToSkip);
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}
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} // namespace
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BOOST_PYTHON_MODULE(rdMolHash) {
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python::scope().attr("__doc__") =
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"Module containing functions to generate hashes for molecules";
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python::enum_<MolHash::HashFunction>("HashFunction")
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.value("AnonymousGraph", MolHash::HashFunction::AnonymousGraph)
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.value("ElementGraph", MolHash::HashFunction::ElementGraph)
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.value("CanonicalSmiles", MolHash::HashFunction::CanonicalSmiles)
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.value("MurckoScaffold", MolHash::HashFunction::MurckoScaffold)
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.value("ExtendedMurcko", MolHash::HashFunction::ExtendedMurcko)
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.value("MolFormula", MolHash::HashFunction::MolFormula)
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.value("AtomBondCounts", MolHash::HashFunction::AtomBondCounts)
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.value("DegreeVector", MolHash::HashFunction::DegreeVector)
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.value("Mesomer", MolHash::HashFunction::Mesomer)
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.value("HetAtomTautomer", MolHash::HashFunction::HetAtomTautomer)
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.value("HetAtomProtomer", MolHash::HashFunction::HetAtomProtomer)
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.value("RedoxPair", MolHash::HashFunction::RedoxPair)
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.value("Regioisomer", MolHash::HashFunction::Regioisomer)
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.value("NetCharge", MolHash::HashFunction::NetCharge)
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.value("SmallWorldIndexBR", MolHash::HashFunction::SmallWorldIndexBR)
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.value("SmallWorldIndexBRL", MolHash::HashFunction::SmallWorldIndexBRL)
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.value("ArthorSubstructureOrder",
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MolHash::HashFunction::ArthorSubstructureOrder)
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.value("HetAtomTautomerv2", MolHash::HashFunction::HetAtomTautomerv2)
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.value("HetAtomProtomerv2", MolHash::HashFunction::HetAtomProtomerv2);
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python::def(
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"MolHash", MolHashHelper,
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(python::arg("mol"), python::arg("func"),
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python::arg("useCxSmiles") = false, python::arg("cxFlagsToSkip") = 0),
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"Generate a hash for a molecule. The func argument determines "
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"which hash is generated.");
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python::scope().attr("excludeFromTautomerismProp") =
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MolHash::excludeFromTautomerismProp;
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}
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