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56 lines
1.7 KiB
C++
56 lines
1.7 KiB
C++
// $Id$
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//
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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 <boost/python.hpp>
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#include <GraphMol/ROMol.h>
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#include <RDBoost/Wrap.h>
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#include <GraphMol/FMCS/FMCS.h>
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namespace python = boost::python;
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namespace RDKit {
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MCSResult *FindMCSWrapper(python::object mols){
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std::vector<ROMOL_SPTR> ms;
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unsigned int nElems=python::extract<unsigned int>(mols.attr("__len__")());
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ms.resize(nElems);
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for(unsigned int i=0;i<nElems;++i){
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ms[i] = python::extract<ROMOL_SPTR>(mols[i]);
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}
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MCSResult *res=new MCSResult(findMCS(ms));
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return res;
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}
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}
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namespace {
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struct mcsresult_wrapper {
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static void wrap(){
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python::class_<RDKit::MCSResult>("MCSResult","stores MCS results",python::no_init)
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.def_readonly("numAtoms",&RDKit::MCSResult::NumAtoms)
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.def_readonly("numBonds",&RDKit::MCSResult::NumBonds)
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.def_readonly("smartsString",&RDKit::MCSResult::SmartsString)
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.def_readonly("canceled",&RDKit::MCSResult::Canceled)
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;
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}
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};
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}
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BOOST_PYTHON_MODULE(rdFMCS) {
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python::scope().attr("__doc__") =
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"Module containing a C++ implementation of the FMCS algorithm";
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mcsresult_wrapper::wrap();
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std::string docString = "Find the MCS for a set of molecules";
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python::def("FindMCS", RDKit::FindMCSWrapper,
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(python::arg("mols")),// python::arg("ignoreHs")=true),
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python::return_value_policy<python::manage_new_object>(),
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docString.c_str());
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}
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