1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
|
//
// Copyright (C) 2020 Greg Landrum and T5 Informatics GmbH
//
// @@ 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 <RDBoost/python.h>
#include <string>
#include <GraphMol/RDKitBase.h>
#include <GraphMol/Chirality.h>
#include <RDBoost/Wrap.h>
namespace python = boost::python;
namespace RDKit {
struct chirality_wrapper {
static void wrap() {
python::enum_<Chirality::StereoType>("StereoType")
.value("Unspecified", Chirality::StereoType::Unspecified)
.value("Atom_Tetrahedral", Chirality::StereoType::Atom_Tetrahedral)
.value("Atom_SquarePlanar", Chirality::StereoType::Atom_SquarePlanar)
.value("Atom_TrigonalBipyramidal",
Chirality::StereoType::Atom_TrigonalBipyramidal)
.value("Atom_Octahedral", Chirality::StereoType::Atom_Octahedral)
.value("Bond_Double", Chirality::StereoType::Bond_Double)
.value("Bond_Cumulene_Even", Chirality::StereoType::Bond_Cumulene_Even)
.value("Bond_Atropisomer", Chirality::StereoType::Bond_Atropisomer);
python::enum_<Chirality::StereoSpecified>("StereoSpecified")
.value("Unspecified", Chirality::StereoSpecified::Unspecified)
.value("Specified", Chirality::StereoSpecified::Specified)
.value("Unknown", Chirality::StereoSpecified::Unknown);
python::enum_<Chirality::StereoDescriptor>("StereoDescriptor")
.value("NoValue",
Chirality::StereoDescriptor::None) // can't use "None" in Python
.value("Tet_CW", Chirality::StereoDescriptor::Tet_CW)
.value("Tet_CCW", Chirality::StereoDescriptor::Tet_CCW)
.value("Bond_Cis", Chirality::StereoDescriptor::Bond_Cis)
.value("Bond_Trans", Chirality::StereoDescriptor::Bond_Trans);
python::class_<Chirality::StereoInfo>("StereoInfo",
"Class describing stereochemistry")
.def_readonly("NOATOM", &Chirality::StereoInfo::NOATOM,
"marker for unspecified int values")
.def_readwrite("type", &Chirality::StereoInfo::type,
"the type of stereo")
.def_readwrite("specified", &Chirality::StereoInfo::specified,
"whether or not it is specified")
.def_readwrite("centeredOn", &Chirality::StereoInfo::centeredOn,
"index of the item the stereo concerns")
.def_readwrite("descriptor", &Chirality::StereoInfo::descriptor,
"stereo descriptor")
.def_readwrite("permutation", &Chirality::StereoInfo::permutation,
"permutation index (used for non-tetrahedral chirality)")
.def_readonly("controllingAtoms",
&Chirality::StereoInfo::controllingAtoms,
"indices of the atoms controlling the stereo");
};
};
} // namespace RDKit
void wrap_chirality() { RDKit::chirality_wrapper::wrap(); }
|
