RDKit
Open-source cheminformatics and machine learning.
TorsionPreferences.h
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1 //
2 // Copyright (C) 2015 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 #ifndef _RD_TORSIONPREFERENCES_H_
11 #define _RD_TORSIONPREFERENCES_H_
12 
13 namespace RDKit {
14 class ROMol;
15 }
16 
17 namespace ForceFields {
18 namespace CrystalFF {
19 //! Get the experimental torsional angles in a molecule
21  const RDKit::ROMol &mol, std::vector<std::vector<int> > &expTorsionAtoms,
22  std::vector<std::pair<std::vector<int>, std::vector<double> > > &
23  expTorsionAngles,
24  std::vector<std::vector<int> > &improperAtoms, bool useExpTorsions = false,
25  bool useBasicKnowledge = false, bool verbose = false);
26 }
27 }
28 
29 #endif
ROMol is a molecule class that is intended to have a fixed topology.
Definition: ROMol.h:103
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, bool verbose=false)
Get the experimental torsional angles in a molecule.
Includes a bunch of functionality for handling Atom and Bond queries.
Definition: Atom.h:29