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
15namespace RDKit {
16class ROMol;
17} // namespace RDKit
18
19namespace ForceFields {
20namespace CrystalFF {
22 std::vector<std::vector<int>> expTorsionAtoms;
23 std::vector<std::pair<std::vector<int>, std::vector<double>>>
25 std::vector<std::vector<int>> improperAtoms;
26 std::vector<std::pair<int, int>> bonds;
27 std::vector<std::vector<int>> angles;
28 std::vector<int> atomNums;
30};
31
32//! Get the experimental torsional angles in a molecule
34 const RDKit::ROMol &mol, CrystalFFDetails &details,
35 bool useExpTorsions = false, bool useSmallRingTorsions = false,
36 bool useMacrocycleTorsions = false, bool useBasicKnowledge = false,
37 unsigned int version = 1, bool verbose = false);
38} // namespace CrystalFF
39} // namespace ForceFields
40
41#endif
#define RDKIT_FORCEFIELDHELPERS_EXPORT
Definition: export.h:185
RDKIT_FORCEFIELDHELPERS_EXPORT void getExperimentalTorsions(const RDKit::ROMol &mol, CrystalFFDetails &details, bool useExpTorsions=false, bool useSmallRingTorsions=false, bool useMacrocycleTorsions=false, bool useBasicKnowledge=false, unsigned int version=1, bool verbose=false)
Get the experimental torsional angles in a molecule.
Std stuff.
Definition: Abbreviations.h:18
std::vector< std::vector< int > > improperAtoms
std::vector< std::pair< int, int > > bonds
std::vector< std::pair< std::vector< int >, std::vector< double > > > expTorsionAngles
std::vector< std::vector< int > > expTorsionAtoms
std::vector< std::vector< int > > angles