mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-03 21:44:30 +08:00
68 lines
2.1 KiB
C++
68 lines
2.1 KiB
C++
// $Id$
|
|
//
|
|
// 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 <boost/python.hpp>
|
|
#include <GraphMol/ROMol.h>
|
|
#include <RDBoost/Wrap.h>
|
|
#include <GraphMol/FMCS/FMCS.h>
|
|
|
|
namespace python = boost::python;
|
|
|
|
namespace RDKit {
|
|
MCSResult *FindMCSWrapper(python::object mols,bool maximizeBonds,double threshold,
|
|
unsigned timeout,bool verbose){
|
|
std::vector<ROMOL_SPTR> ms;
|
|
unsigned int nElems=python::extract<unsigned int>(mols.attr("__len__")());
|
|
ms.resize(nElems);
|
|
for(unsigned int i=0;i<nElems;++i){
|
|
ms[i] = python::extract<ROMOL_SPTR>(mols[i]);
|
|
}
|
|
MCSParameters *ps=new MCSParameters();
|
|
ps->MaximizeBonds=maximizeBonds;
|
|
ps->Threshold=threshold;
|
|
ps->Timeout=timeout;
|
|
ps->Verbose=verbose;
|
|
MCSResult *res=new MCSResult(findMCS(ms,ps));
|
|
delete ps;
|
|
return res;
|
|
}
|
|
}
|
|
|
|
namespace {
|
|
struct mcsresult_wrapper {
|
|
static void wrap(){
|
|
python::class_<RDKit::MCSResult>("MCSResult","stores MCS results",python::no_init)
|
|
.def_readonly("numAtoms",&RDKit::MCSResult::NumAtoms)
|
|
.def_readonly("numBonds",&RDKit::MCSResult::NumBonds)
|
|
.def_readonly("smartsString",&RDKit::MCSResult::SmartsString)
|
|
.def_readonly("canceled",&RDKit::MCSResult::Canceled)
|
|
;
|
|
}
|
|
};
|
|
}
|
|
|
|
BOOST_PYTHON_MODULE(rdFMCS) {
|
|
|
|
python::scope().attr("__doc__") =
|
|
"Module containing a C++ implementation of the FMCS algorithm";
|
|
mcsresult_wrapper::wrap();
|
|
|
|
std::string docString = "Find the MCS for a set of molecules";
|
|
python::def("FindMCS", RDKit::FindMCSWrapper,
|
|
(python::arg("mols"),
|
|
python::arg("maximizeBonds")=true,
|
|
python::arg("threshold")=1.0,
|
|
python::arg("timeout")=3600,
|
|
python::arg("verbose")=false
|
|
),
|
|
python::return_value_policy<python::manage_new_object>(),
|
|
docString.c_str());
|
|
}
|