RDKit
Open-source cheminformatics and machine learning.
GETAWAY.h
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2 // Copyright (c) 2016, Guillaume GODIN
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32 // https://en.wikipedia.org/wiki/Molecular_descriptor
33 //
34 // Created by Guillaume Godin 2016
35 
36 #include <RDGeneral/export.h>
37 #ifndef GETAWAYRDKIT_H_SEPT2016
38 #define GETAWAYRDKIT_H_SEPT2016
39 
40 #ifdef RDK_BUILD_DESCRIPTORS3D
41 namespace RDKit {
42 class ROMol;
43 namespace Descriptors {
44 const std::string GETAWAYVersion = "1.0.0";
45 RDKIT_DESCRIPTORS_EXPORT void GETAWAY(const ROMol&, std::vector<double> &res, int confId=-1, unsigned int precision=2,
46  const std::string &customAtomPropName="");
47 }
48 }
49 #endif
50 #endif
#define RDKIT_DESCRIPTORS_EXPORT
Definition: export.h:138
Std stuff.
Definition: Atom.h:30