Open-source cheminformatics and machine learning.
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1 // $Id$
2 //
3 // Copyright (C) 2004-2006 Rational Discovery LLC
4 //
5 // @@ All Rights Reserved @@
6 // This file is part of the RDKit.
7 // The contents are covered by the terms of the BSD license
8 // which is included in the file license.txt, found at the root
9 // of the RDKit source tree.
10 //
14 #include <GraphMol/RDKitBase.h>
16 namespace RDKit {
17 void DetectAtomStereoChemistry(RWMol &mol, const Conformer *conf);
18 void DetectBondStereoChemistry(ROMol &mol, const Conformer *conf);
19 void WedgeMolBonds(ROMol &mol, const Conformer *conf);
20 INT_MAP_INT pickBondsToWedge(const ROMol &mol);
21 void ClearSingleBondDirFlags(ROMol &mol);
22 Bond::BondDir DetermineBondWedgeState(const Bond *bond,
23  const INT_MAP_INT &wedgeBonds,
24  const Conformer *conf);
25 }
26 #endif
pulls in the core RDKit functionality
void WedgeMolBonds(ROMol &mol, const Conformer *conf)
void DetectBondStereoChemistry(ROMol &mol, const Conformer *conf)
Includes a bunch of functionality for handling Atom and Bond queries.
Definition: Atom.h:29
the bond&#39;s direction (for chirality)
Definition: Bond.h:84
std::map< int, int > INT_MAP_INT
Definition: types.h:226
Bond::BondDir DetermineBondWedgeState(const Bond *bond, const INT_MAP_INT &wedgeBonds, const Conformer *conf)
INT_MAP_INT pickBondsToWedge(const ROMol &mol)
void ClearSingleBondDirFlags(ROMol &mol)
void DetectAtomStereoChemistry(RWMol &mol, const Conformer *conf)