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47 lines
1.5 KiB
C++
47 lines
1.5 KiB
C++
//
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// Copyright (C) 2014 Novartis Institutes for BioMedical Research
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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/ROMol.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 GenMolHashString(const ROMol &mol, python::object atomsToUse,
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python::object bondsToUse) {
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std::unique_ptr<std::vector<unsigned> > avect;
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if (atomsToUse) {
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avect = pythonObjectToVect(atomsToUse,
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static_cast<unsigned>(mol.getNumAtoms()));
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}
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std::unique_ptr<std::vector<unsigned> > bvect;
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if (bondsToUse) {
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bvect = pythonObjectToVect(bondsToUse,
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static_cast<unsigned>(mol.getNumBonds()));
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}
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std::string res =
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MolHash::generateMoleculeHashSet(mol, avect.get(), bvect.get());
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return res;
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}
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}
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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 a hash/key for molecules";
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std::string docString = "Generates a hash string for a molecule";
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python::def("GenerateMoleculeHashString", GenMolHashString,
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(python::arg("mol"), python::arg("atomsToUse") = python::list(),
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python::arg("bondsToUse") = python::list()),
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docString.c_str());
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}
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