1 //
2 // Copyright (C) Greg Landrum 2007-2017
3 //
4 // @@ All Rights Reserved @@
5 // This file is part of the RDKit.
6 // The contents are covered by the terms of the BSD license
7 // which is included in the file license.txt, found at the root
8 // of the RDKit source tree.
9 //
10
11 #define NO_IMPORT_ARRAY
12 #include <RDBoost/python.h>
13 #include <RDBoost/Wrap.h>
14
15 #include <GraphMol/RDKitBase.h>
16 #include <RDGeneral/types.h>
17
18 namespace python = boost::python;
19
20 namespace {
21 using namespace RDKit;
atomRings(const RingInfo * self)22 python::object atomRings(const RingInfo *self) {
23 python::list res;
24 for (const auto &ring : self->atomRings()) {
25 res.append(python::tuple(ring));
26 }
27 return python::tuple(res);
28 }
bondRings(const RingInfo * self)29 python::object bondRings(const RingInfo *self) {
30 python::list res;
31 for (const auto &ring : self->bondRings()) {
32 res.append(python::tuple(ring));
33 }
34 return python::tuple(res);
35 }
36
37 #ifdef RDK_USE_URF
atomRingFamilies(const RingInfo * self)38 python::object atomRingFamilies(const RingInfo *self) {
39 python::list res;
40 for (const auto &ring : self->atomRingFamilies()) {
41 res.append(python::tuple(ring));
42 }
43 return python::tuple(res);
44 }
bondRingFamilies(const RingInfo * self)45 python::object bondRingFamilies(const RingInfo *self) {
46 python::list res;
47 for (const auto &ring : self->bondRingFamilies()) {
48 res.append(python::tuple(ring));
49 }
50 return python::tuple(res);
51 }
52 #endif
53
addRing(RingInfo * self,python::object atomRing,python::object bondRing)54 void addRing(RingInfo *self,python::object atomRing, python::object bondRing){
55 unsigned int nAts = python::extract<unsigned int>(atomRing.attr("__len__")());
56 unsigned int nBnds = python::extract<unsigned int>(bondRing.attr("__len__")());
57 if (nAts != nBnds) {
58 throw_value_error("list sizes must match");
59 }
60 if (!self->isInitialized()) {
61 self->initialize();
62 }
63 INT_VECT aring(nAts);
64 INT_VECT bring(nAts);
65 for (unsigned int i = 0; i < nAts; ++i) {
66 aring[i] = python::extract<int>(atomRing[i])();
67 bring[i] = python::extract<int>(bondRing[i])();
68 }
69 self->addRing(aring,bring);
70 }
71 }
72
73 namespace RDKit {
74 std::string classDoc = "contains information about a molecule's rings\n";
75
76 struct ringinfo_wrapper {
wrapRDKit::ringinfo_wrapper77 static void wrap() {
78 python::class_<RingInfo>("RingInfo", classDoc.c_str(), python::no_init)
79 .def("IsAtomInRingOfSize", &RingInfo::isAtomInRingOfSize)
80 .def("MinAtomRingSize", &RingInfo::minAtomRingSize)
81 .def("IsBondInRingOfSize", &RingInfo::isBondInRingOfSize)
82 .def("MinBondRingSize", &RingInfo::minBondRingSize)
83 .def("NumAtomRings", &RingInfo::numAtomRings)
84 .def("NumBondRings", &RingInfo::numBondRings)
85 .def("NumRings", &RingInfo::numRings)
86 .def("AtomRings", atomRings)
87 .def("BondRings", bondRings)
88 #ifdef RDK_USE_URF
89 .def("NumRingFamilies", &RingInfo::numRingFamilies)
90 .def("NumRelevantCycles", &RingInfo::numRelevantCycles)
91 .def("AtomRingFamilies", atomRingFamilies)
92 .def("BondRingFamilies", bondRingFamilies)
93 .def("AreRingFamiliesInitialized", &RingInfo::areRingFamiliesInitialized)
94 #endif
95 .def("AddRing", addRing, (python::arg("self"),python::arg("atomIds"),python::arg("bondIds")),
96 "Adds a ring to the set. Be very careful with this operation.");
97 };
98 };
99 } // end of namespace
wrap_ringinfo()100 void wrap_ringinfo() { RDKit::ringinfo_wrapper::wrap(); }
101