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https://github.com/rdkit/rdkit.git
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86902488e9
* add the _CIPNeighborRanks property * store CIP-ranked chiral neighbors * store CIP-ranked SP2 bond and atropisomer anchors * add a test * boost headers in test * add Atom::NOATOM * add NOATOM test * amend and clarify implicit H in Tetrahedral * rename property * rename property to _CIPNeighborOrder * deprecate Chirality::StereoInfo::NOATOM
66 lines
3.0 KiB
C++
66 lines
3.0 KiB
C++
//
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// Copyright (C) 2020 Greg Landrum and T5 Informatics GmbH
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//
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// @@ All Rights Reserved @@
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// This file is part of the RDKit.
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// The contents are covered by the terms of the BSD license
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// which is included in the file license.txt, found at the root
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// of the RDKit source tree.
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//
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#include <RDBoost/python.h>
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#include <string>
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#include <GraphMol/RDKitBase.h>
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#include <GraphMol/Chirality.h>
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#include <RDBoost/Wrap.h>
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namespace python = boost::python;
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namespace RDKit {
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struct chirality_wrapper {
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static void wrap() {
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python::enum_<Chirality::StereoType>("StereoType")
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.value("Unspecified", Chirality::StereoType::Unspecified)
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.value("Atom_Tetrahedral", Chirality::StereoType::Atom_Tetrahedral)
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.value("Atom_SquarePlanar", Chirality::StereoType::Atom_SquarePlanar)
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.value("Atom_TrigonalBipyramidal",
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Chirality::StereoType::Atom_TrigonalBipyramidal)
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.value("Atom_Octahedral", Chirality::StereoType::Atom_Octahedral)
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.value("Bond_Double", Chirality::StereoType::Bond_Double)
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.value("Bond_Cumulene_Even", Chirality::StereoType::Bond_Cumulene_Even)
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.value("Bond_Atropisomer", Chirality::StereoType::Bond_Atropisomer);
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python::enum_<Chirality::StereoSpecified>("StereoSpecified")
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.value("Unspecified", Chirality::StereoSpecified::Unspecified)
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.value("Specified", Chirality::StereoSpecified::Specified)
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.value("Unknown", Chirality::StereoSpecified::Unknown);
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python::enum_<Chirality::StereoDescriptor>("StereoDescriptor")
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.value("NoValue",
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Chirality::StereoDescriptor::None) // can't use "None" in Python
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.value("Tet_CW", Chirality::StereoDescriptor::Tet_CW)
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.value("Tet_CCW", Chirality::StereoDescriptor::Tet_CCW)
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.value("Bond_Cis", Chirality::StereoDescriptor::Bond_Cis)
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.value("Bond_Trans", Chirality::StereoDescriptor::Bond_Trans);
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python::class_<Chirality::StereoInfo>("StereoInfo",
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"Class describing stereochemistry")
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.def_readonly("NOATOM", &Atom::NOATOM,
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"marker for unspecified int values")
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.def_readwrite("type", &Chirality::StereoInfo::type,
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"the type of stereo")
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.def_readwrite("specified", &Chirality::StereoInfo::specified,
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"whether or not it is specified")
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.def_readwrite("centeredOn", &Chirality::StereoInfo::centeredOn,
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"index of the item the stereo concerns")
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.def_readwrite("descriptor", &Chirality::StereoInfo::descriptor,
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"stereo descriptor")
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.def_readwrite("permutation", &Chirality::StereoInfo::permutation,
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"permutation index (used for non-tetrahedral chirality)")
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.def_readonly("controllingAtoms",
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&Chirality::StereoInfo::controllingAtoms,
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"indices of the atoms controlling the stereo");
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};
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};
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} // namespace RDKit
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void wrap_chirality() { RDKit::chirality_wrapper::wrap(); }
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