RDKit
Open-source cheminformatics and machine learning.
TorsionPreferences.h
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1 //
2 // Copyright (C) 2017 Sereina Riniker
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 #include <RDGeneral/export.h>
11 #ifndef _RD_TORSIONPREFERENCES_H_
12 #define _RD_TORSIONPREFERENCES_H_
13 #include <vector>
14 
15 namespace RDKit {
16 class ROMol;
17 }
18 
19 namespace ForceFields {
20 namespace CrystalFF {
21 //! Get the experimental torsional angles in a molecule
23  const RDKit::ROMol &mol, std::vector<std::vector<int> > &expTorsionAtoms,
24  std::vector<std::pair<std::vector<int>, std::vector<double> > > &
25  expTorsionAngles,
26  std::vector<std::vector<int> > &improperAtoms, bool useExpTorsions = false,
27  bool useBasicKnowledge = false, unsigned int version = 1, bool verbose = false);
28 }
29 }
30 
31 #endif
RDKIT_FORCEFIELDHELPERS_EXPORT void getExperimentalTorsions(const RDKit::ROMol &mol, std::vector< std::vector< int > > &expTorsionAtoms, std::vector< std::pair< std::vector< int >, std::vector< double > > > &expTorsionAngles, std::vector< std::vector< int > > &improperAtoms, bool useExpTorsions=false, bool useBasicKnowledge=false, unsigned int version=1, bool verbose=false)
Get the experimental torsional angles in a molecule.
Std stuff.
Definition: Atom.h:30
#define RDKIT_FORCEFIELDHELPERS_EXPORT
Definition: export.h:255