mirror of
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
138 lines
2.7 KiB
C++
138 lines
2.7 KiB
C++
//
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//
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// Copyright (C) 2020 Schrödinger, LLC
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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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#pragma once
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#include <vector>
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#include "Descriptor.h"
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#include "Mancude.h"
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#include "Edge.h"
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namespace RDKit {
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class Atom;
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namespace CIPLabeler {
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class Digraph;
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class Node {
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public:
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/**
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* Flag indicates whether the node has been expanded.
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*/
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static const int EXPANDED = 0x1;
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/**
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* Flag indicates whether the node was duplicated
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* at a ring closure.
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*/
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static const int RING_DUPLICATE = 0x2;
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/**
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* Flag indicates whether the node was duplicated
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* at a bond with order > 1.
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*/
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static const int BOND_DUPLICATE = 0x4;
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/**
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* Mask to check if a node is duplicated.
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*/
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static const int DUPLICATE = RING_DUPLICATE | BOND_DUPLICATE;
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/**
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* Node was created for an implicit hydrogen,
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* the 'atom' value will be null.
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*/
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static const int IMPL_HYDROGEN = 0x8;
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/**
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* Mask to check if a node is duplicated or created for an implicit H (not a
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* primary node).
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*/
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static const int DUPLICATE_OR_H =
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RING_DUPLICATE | BOND_DUPLICATE | IMPL_HYDROGEN;
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Node() = delete;
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Node(const Node &) = delete;
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Node &operator=(const Node &) = delete;
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Node(Digraph *g, std::vector<char> &&visit, Atom *atom,
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boost::rational<int> &&frac, int dist, int flags);
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Digraph *getDigraph() const;
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Atom *getAtom() const;
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unsigned int getAtomIdx() const;
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int getDistance() const;
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boost::rational<int> getAtomicNumFraction() const;
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int getAtomicNum() const;
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unsigned getMassNum() const;
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double getAtomicMass() const;
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Descriptor getAux() const;
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bool isSet(int mask) const;
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bool isDuplicate() const;
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bool isDuplicateOrH() const;
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bool isTerminal() const;
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bool isExpanded() const;
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bool isVisited(int idx) const;
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Node *newChild(int idx, Atom *atom) const;
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Node *newBondDuplicateChild(int idx, Atom *atom) const;
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Node *newRingDuplicateChild(int idx, Atom *atom) const;
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Node *newImplicitHydrogenChild() const;
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void add(Edge *e);
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void setAux(Descriptor desc);
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const std::vector<Edge *> &getEdges() const;
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std::vector<Edge *> getEdges(Atom *end) const;
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std::vector<Edge *> getNonTerminalOutEdges() const;
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private:
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Digraph *dp_g;
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Atom *dp_atom;
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int d_dist;
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boost::rational<int> d_atomic_num;
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double d_atomic_mass;
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Descriptor d_aux = Descriptor::NONE;
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int d_flags = 0x0;
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std::vector<Edge *> d_edges;
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std::vector<char> d_visit;
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Node *newTerminalChild(int idx, Atom *atom, int flags) const;
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};
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} // namespace CIPLabeler
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} // namespace RDKit
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