RDKit
Open-source cheminformatics and machine learning.
MORSE.h
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1 //
2 // Copyright (c) 2016, Guillaume GODIN
3 // All rights reserved.
4 //
5 // Redistribution and use in source and binary forms, with or without
6 // modification, are permitted provided that the following conditions are
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11 // * Redistributions in binary form must reproduce the above
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31 //
32 // Created by MORSE by Guillaume Godin
33 
34 #include <RDGeneral/export.h>
35 #ifndef MORSERDKIT_H_SEPT2016
36 #define MORSERDKIT_H_SEPT2016
37 
38 #ifdef RDK_BUILD_DESCRIPTORS3D
39 namespace RDKit {
40 class ROMol;
41 namespace Descriptors {
42 const std::string MORSEVersion = "1.0.0";
43 RDKIT_DESCRIPTORS_EXPORT void MORSE(const ROMol &, std::vector<double> &res,
44  int confId = -1,
45  const std::string &customAtomPropName = "");
46 
47 } // namespace Descriptors
48 } // namespace RDKit
49 #endif
50 #endif
RDKIT_DESCRIPTORS_EXPORT
#define RDKIT_DESCRIPTORS_EXPORT
Definition: export.h:138
RDKit
Std stuff.
Definition: Atom.h:30
export.h