mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-07 22:44:25 +08:00
b36e6a911f
update release notes and docs implement the new dummy atom stuff in ChemTransforms expose lists of atom rings and bond rings from RingInfo
58 lines
1.5 KiB
C++
58 lines
1.5 KiB
C++
// $Id$
|
|
//
|
|
// Created by Greg Landrum: January 2007
|
|
//
|
|
// @@ All Rights Reserved @@
|
|
//
|
|
|
|
#define NO_IMPORT_ARRAY
|
|
#include <boost/python.hpp>
|
|
|
|
#include <GraphMol/RDKitBase.h>
|
|
#include <RDGeneral/types.h>
|
|
|
|
namespace python = boost::python;
|
|
|
|
|
|
namespace {
|
|
using namespace RDKit;
|
|
python::object atomRings(const RingInfo *self){
|
|
python::list res;
|
|
VECT_INT_VECT rings=self->atomRings();
|
|
for(VECT_INT_VECT_I ringIt=rings.begin();ringIt!=rings.end();++ringIt){
|
|
res.append(python::tuple(*ringIt));
|
|
}
|
|
return python::tuple(res);
|
|
}
|
|
python::object bondRings(const RingInfo *self){
|
|
python::list res;
|
|
VECT_INT_VECT rings=self->bondRings();
|
|
for(VECT_INT_VECT_I ringIt=rings.begin();ringIt!=rings.end();++ringIt){
|
|
res.append(python::tuple(*ringIt));
|
|
}
|
|
return python::tuple(res);
|
|
}
|
|
}
|
|
|
|
namespace RDKit{
|
|
std::string classDoc="contains information about a molecule's rings\n";
|
|
|
|
struct ringinfo_wrapper {
|
|
static void wrap(){
|
|
python::class_<RingInfo>("RingInfo",classDoc.c_str(),python::no_init)
|
|
.def("IsAtomInRingOfSize",&RingInfo::isAtomInRingOfSize)
|
|
.def("IsBondInRingOfSize",&RingInfo::isBondInRingOfSize)
|
|
.def("IsBondInRingOfSize",&RingInfo::isBondInRingOfSize)
|
|
.def("NumAtomRings",&RingInfo::numAtomRings)
|
|
.def("NumBondRings",&RingInfo::numBondRings)
|
|
.def("NumRings",&RingInfo::numRings)
|
|
.def("AtomRings",atomRings)
|
|
.def("BondRings",bondRings)
|
|
;
|
|
};
|
|
};
|
|
}// end of namespace
|
|
void wrap_ringinfo() {
|
|
RDKit::ringinfo_wrapper::wrap();
|
|
}
|