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69 lines
1.9 KiB
C++
69 lines
1.9 KiB
C++
//
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// Copyright (C) 2018 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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/*! \file StereoGroup.h
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\brief Defines the class StereoGroup which stores relationships between
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the absolute configurations of atoms within a structure.
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*/
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#include <RDGeneral/export.h>
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#ifndef RD_StereoGroup_092018
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#define RD_StereoGroup_092018
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#include <vector>
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namespace RDKit {
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class Atom;
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// OR means that it is known to be one or the other, but not both
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// AND means that it is known to be a mix.
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enum class StereoGroupType {
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STEREO_ABSOLUTE = 0,
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STEREO_OR = 1,
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STEREO_AND = 2
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};
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//! StereoGroup is a collection of atoms with a known stereochemical
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//! relationship
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/*!
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Used to help represent a sample with unknown stereochemistry, or that is a mix
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of diastereomers.
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*/
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class RDKIT_GRAPHMOL_EXPORT StereoGroup {
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private:
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StereoGroupType d_grouptype;
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std::vector<Atom*> d_atoms;
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public:
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StereoGroup() : d_grouptype(StereoGroupType::STEREO_ABSOLUTE), d_atoms(0u){};
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// Takes control of atoms if possible.
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StereoGroup(StereoGroupType grouptype, std::vector<Atom*>&& atoms);
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StereoGroupType getGroupType() const;
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const std::vector<Atom*>& getAtoms() const;
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// Seems odd to have to define these, but otherwise the SWIG wrappers
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// won't build
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bool operator==(const StereoGroup& other) const {
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return (d_grouptype == other.d_grouptype) && (d_atoms == other.d_atoms);
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};
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bool operator!=(const StereoGroup& other) const {
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return (d_grouptype != other.d_grouptype) || (d_atoms != other.d_atoms);
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};
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};
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RDKIT_GRAPHMOL_EXPORT void removeGroupsWithAtom(
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const Atom* atom, std::vector<StereoGroup>& groups);
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RDKIT_GRAPHMOL_EXPORT void removeGroupsWithAtoms(
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const std::vector<Atom*>& atoms, std::vector<StereoGroup>& groups);
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} // namespace RDKit
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#endif
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