RDKit
Open-source cheminformatics and machine learning.
GasteigerCharges.h
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1 //
2 // Copyright (C) 2003-2011 Rational Discovery LLC
3 //
4 // @@ All Rights Reserved @@
5 // This file is part of the RDKit.
6 // The contents are covered by the terms of the BSD license
7 // which is included in the file license.txt, found at the root
8 // of the RDKit source tree.
9 //
10 #ifndef _RD_GASTEIGERCHARGES_H
11 #define _RD_GASTEIGERCHARGES_H
12 
13 #include <vector>
14 
15 namespace RDKit {
16 class ROMol;
17 void computeGasteigerCharges(const ROMol *mol, int nIter = 12,
18  bool throwOnParamFailure = false);
19 void computeGasteigerCharges(const ROMol &mol, int nIter = 12,
20  bool throwOnParamFailure = false);
21 void computeGasteigerCharges(const ROMol &mol, std::vector<double> &charges,
22  int nIter = 12, bool throwOnParamFailure = false);
23 }
24 
25 #endif
void computeGasteigerCharges(const ROMol *mol, int nIter=12, bool throwOnParamFailure=false)
Includes a bunch of functionality for handling Atom and Bond queries.
Definition: Atom.h:29