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//
// Copyright (C) 2014 Novartis Institutes for BioMedical Research
//
// @@ All Rights Reserved @@
// This file is part of the RDKit.
// The contents are covered by the terms of the BSD license
// which is included in the file license.txt, found at the root
// of the RDKit source tree.
//
#include <RDBoost/python.h>
#include <GraphMol/ROMol.h>
#include <GraphMol/MolHash/MolHash.h>
#include <RDBoost/Wrap.h>
namespace python = boost::python;
using namespace RDKit;
namespace {
std::string GenMolHashString(const ROMol &mol, python::object atomsToUse,
python::object bondsToUse) {
std::unique_ptr<std::vector<unsigned> > avect;
if (atomsToUse) {
avect = pythonObjectToVect(atomsToUse,
static_cast<unsigned>(mol.getNumAtoms()));
}
std::unique_ptr<std::vector<unsigned> > bvect;
if (bondsToUse) {
bvect = pythonObjectToVect(bondsToUse,
static_cast<unsigned>(mol.getNumBonds()));
}
std::string res =
MolHash::generateMoleculeHashSet(mol, avect.get(), bvect.get());
return res;
}
}
BOOST_PYTHON_MODULE(rdMolHash) {
python::scope().attr("__doc__") =
"Module containing functions to generate a hash/key for molecules";
std::string docString = "Generates a hash string for a molecule";
python::def("GenerateMoleculeHashString", GenMolHashString,
(python::arg("mol"), python::arg("atomsToUse") = python::list(),
python::arg("bondsToUse") = python::list()),
docString.c_str());
}
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