RDKit
Open-source cheminformatics and machine learning.
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TorsionPreferences.h
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1//
2// Copyright (C) 2017-2023 Sereina Riniker and other RDKit contributors
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#include <string>
15#include <memory>
16
17namespace RDKit {
18class ROMol;
19} // namespace RDKit
20
21namespace ForceFields {
22namespace CrystalFF {
23
24//! A structure used to the experimental torsion patterns
26 unsigned int torsionIdx;
27 std::string smarts;
28 std::vector<double> V;
29 std::vector<int> signs;
30 std::unique_ptr<const RDKit::ROMol> dp_pattern;
31 unsigned int idx[4];
32};
33
35 std::vector<std::vector<int>> expTorsionAtoms;
36 std::vector<std::pair<std::vector<int>, std::vector<double>>>
38 std::vector<std::vector<int>> improperAtoms;
39 std::vector<std::pair<int, int>> bonds;
40 std::vector<std::vector<int>> angles;
41 std::vector<int> atomNums;
43};
44
45//! Get the experimental torsional angles in a molecule
47 const RDKit::ROMol &mol, CrystalFFDetails &details,
48 bool useExpTorsions = false, bool useSmallRingTorsions = false,
49 bool useMacrocycleTorsions = false, bool useBasicKnowledge = false,
50 unsigned int version = 1, bool verbose = false);
51
52//! \overload
54 const RDKit::ROMol &mol, CrystalFFDetails &details,
55 std::vector<std::tuple<unsigned int, std::vector<unsigned int>,
56 const ExpTorsionAngle *>> &torsionBonds,
57 bool useExpTorsions = false, bool useSmallRingTorsions = false,
58 bool useMacrocycleTorsions = false, bool useBasicKnowledge = false,
59 unsigned int version = 1, bool verbose = false);
60
61} // namespace CrystalFF
62} // namespace ForceFields
63
64#endif
#define RDKIT_FORCEFIELDHELPERS_EXPORT
Definition export.h:193
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.
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
A structure used to the experimental torsion patterns.
std::unique_ptr< const RDKit::ROMol > dp_pattern