RDKit
Open-source cheminformatics and machine learning.
GETAWAY.h
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2 // Copyright (c) 2016, Guillaume GODIN
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31 // https://en.wikipedia.org/wiki/Molecular_descriptor
32 //
33 // Created by Guillaume Godin 2016
34 
35 
36 #ifndef GETAWAYRDKIT_H_SEPT2016
37 #define GETAWAYRDKIT_H_SEPT2016
38 
39 #ifdef RDK_BUILD_DESCRIPTORS3D
40 namespace RDKit {
41  class ROMol;
42  namespace Descriptors {
43  const std::string GETAWAYVersion = "1.0.0";
44  void GETAWAY(const ROMol&, std::vector<double> &res, int confId=-1, int precision=2);
45  }
46 }
47 #endif
48 #endif
Std stuff.
Definition: Atom.h:29