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//
// Copyright (C) Greg Landrum 2007-2017
//
// @@ 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.
//
#define NO_IMPORT_ARRAY
#include <RDBoost/python.h>
#include <RDBoost/Wrap.h>
#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;
for (const auto &ring : self->atomRings()) {
res.append(python::tuple(ring));
}
return python::tuple(res);
}
python::object bondRings(const RingInfo *self) {
python::list res;
for (const auto &ring : self->bondRings()) {
res.append(python::tuple(ring));
}
return python::tuple(res);
}
python::object atomMembers(const RingInfo *self, unsigned int idx) {
return python::tuple(self->atomMembers(idx));
}
python::object bondMembers(const RingInfo *self, unsigned int idx) {
return python::tuple(self->bondMembers(idx));
}
python::object atomRingSizes(const RingInfo *self, unsigned int idx) {
return python::tuple(self->atomRingSizes(idx));
}
python::object bondRingSizes(const RingInfo *self, unsigned int idx) {
return python::tuple(self->bondRingSizes(idx));
}
#ifdef RDK_USE_URF
python::object atomRingFamilies(const RingInfo *self) {
python::list res;
for (const auto &ring : self->atomRingFamilies()) {
res.append(python::tuple(ring));
}
return python::tuple(res);
}
python::object bondRingFamilies(const RingInfo *self) {
python::list res;
for (const auto &ring : self->bondRingFamilies()) {
res.append(python::tuple(ring));
}
return python::tuple(res);
}
#endif
void addRing(RingInfo *self, python::object atomRing, python::object bondRing) {
unsigned int nAts = python::extract<unsigned int>(atomRing.attr("__len__")());
unsigned int nBnds =
python::extract<unsigned int>(bondRing.attr("__len__")());
if (nAts != nBnds) {
throw_value_error("list sizes must match");
}
if (!self->isInitialized()) {
self->initialize();
}
INT_VECT aring(nAts);
INT_VECT bring(nAts);
for (unsigned int i = 0; i < nAts; ++i) {
aring[i] = python::extract<int>(atomRing[i])();
bring[i] = python::extract<int>(bondRing[i])();
}
self->addRing(aring, bring);
}
} // namespace
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,
python::args("self", "idx", "size"))
.def("MinAtomRingSize", &RingInfo::minAtomRingSize,
python::args("self", "idx"))
.def("AreAtomsInSameRing", &RingInfo::areAtomsInSameRing,
python::args("self", "idx1", "idx2"))
.def("AreAtomsInSameRingOfSize", &RingInfo::areAtomsInSameRingOfSize,
python::args("self", "idx1", "idx2", "size"))
.def("IsBondInRingOfSize", &RingInfo::isBondInRingOfSize,
python::args("self", "idx", "size"))
.def("MinBondRingSize", &RingInfo::minBondRingSize,
python::args("self", "idx"))
.def("AreBondsInSameRing", &RingInfo::areBondsInSameRing,
python::args("self", "idx1", "idx2"))
.def("AreBondsInSameRingOfSize", &RingInfo::areBondsInSameRingOfSize,
python::args("self", "idx1", "idx2", "size"))
.def("NumAtomRings", &RingInfo::numAtomRings,
python::args("self", "idx"))
.def("NumBondRings", &RingInfo::numBondRings,
python::args("self", "idx"))
.def("NumRings", &RingInfo::numRings, python::args("self"))
.def("IsRingFused", &RingInfo::isRingFused,
python::args("self", "ringIdx"))
.def("AreRingsFused", &RingInfo::areRingsFused,
python::args("self", "ring1Idx", "ring2Idx"))
.def("NumFusedBonds", &RingInfo::numFusedBonds,
python::args("self", "ringIdx"))
.def("AtomRings", atomRings, python::args("self"))
.def("BondRings", bondRings, python::args("self"))
.def("AtomMembers", atomMembers, python::args("self", "idx"))
.def("BondMembers", bondMembers, python::args("self", "idx"))
.def("AtomRingSizes", atomRingSizes, python::args("self", "idx"))
.def("BondRingSizes", bondRingSizes, python::args("self", "idx"))
#ifdef RDK_USE_URF
.def("NumRingFamilies", &RingInfo::numRingFamilies,
python::args("self"))
.def("NumRelevantCycles", &RingInfo::numRelevantCycles,
python::args("self"))
.def("AtomRingFamilies", atomRingFamilies, python::args("self"))
.def("BondRingFamilies", bondRingFamilies, python::args("self"))
.def("AreRingFamiliesInitialized",
&RingInfo::areRingFamiliesInitialized, python::args("self"))
#endif
.def("AddRing", addRing,
(python::arg("self"), python::arg("atomIds"),
python::arg("bondIds")),
"Adds a ring to the set. Be very careful with this operation.");
};
};
} // namespace RDKit
void wrap_ringinfo() { RDKit::ringinfo_wrapper::wrap(); }
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