RDKit: TorsionPreferences.h Source File

| RDKit Open-source cheminformatics and machine learning.

- Main Page
- Namespaces
- Classes
- Files

- File List
- File Members

TorsionPreferences.h
Go to the documentation of this file.
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
20 void getExperimentalTorsions(
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
RDKit::ROMol
ROMol is a molecule class that is intended to have a fixed topology.
Definition: ROMol.h:102
ForceFields::CrystalFF::getExperimentalTorsions
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.
ForceFields
Definition: TorsionAngleM6.h:23
RDKit
Includes a bunch of functionality for handling Atom and Bond queries.
Definition: Atom.h:28