RDKit: MolFileStereochem.h Source File

| RDKit Open-source cheminformatics and machine learning.

- Main Page
- Namespaces
- Classes
- Files

- File List
- File Members

MolFileStereochem.h
Go to the documentation of this file.
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 //
11 #ifndef _RD_MOL_FILE_STEREOCHEM_H_
12 #define _RD_MOL_FILE_STEREOCHEM_H_
13
14 #include <GraphMol/RDKitBase.h>
15
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
RDKitBase.h
pulls in the core RDKit functionality
RDKit::WedgeMolBonds
void WedgeMolBonds(ROMol &mol, const Conformer *conf)
RDKit::DetectBondStereoChemistry
void DetectBondStereoChemistry(ROMol &mol, const Conformer *conf)
RDKit
Includes a bunch of functionality for handling Atom and Bond queries.
Definition: Atom.h:28
RDKit::Bond::BondDir
BondDir
the bond's direction (for chirality)
Definition: Bond.h:83
RDKit::INT_MAP_INT
std::map< int, int > INT_MAP_INT
Definition: types.h:184
RDKit::DetermineBondWedgeState
Bond::BondDir DetermineBondWedgeState(const Bond *bond, const INT_MAP_INT &wedgeBonds, const Conformer *conf)
RDKit::pickBondsToWedge
INT_MAP_INT pickBondsToWedge(const ROMol &mol)
RDKit::ClearSingleBondDirFlags
void ClearSingleBondDirFlags(ROMol &mol)
RDKit::DetectAtomStereoChemistry
void DetectAtomStereoChemistry(RWMol &mol, const Conformer *conf)