RDKit
Open-source cheminformatics and machine learning.
BoundsMatrixBuilder.h
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1 //
2 // Copyright (C) 2004-2019 Rational Discovery LLC
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_BOUNDS_MATRIX_BUILDER_H
12 #define RD_BOUNDS_MATRIX_BUILDER_H
13 
14 #include <DistGeom/BoundsMatrix.h>
15 
16 namespace RDKit {
17 class ROMol;
18 namespace DGeomHelpers {
19 //! Set default upper and lower distance bounds in a distance matrix
20 /*!
21  \param mmat pointer to the bounds matrix to be altered
22  \param defaultMin default value for the lower distance bounds
23  \param defaultMax default value for the upper distance bounds
24 */
26  double defaultMin = 0.0,
27  double defaultMax = 1000.0);
28 /*! \overload
29  */
31  double defaultMin = 0.0,
32  double defaultMax = 1000.0);
33 
34 //! Set upper and lower distance bounds between atoms in a molecule based on
35 // topology
36 /*!
37  This consists of setting 1-2, 1-3 and 1-4 distance based on bond lengths,
38  bond angles and torsion angle ranges. Optionally 1-5 bounds can also be set,
39  in particular, for path that contain rigid 1-4 paths.
40  The final step involves setting lower bound to the sum of the vdW radii for
41  the remaining atom pairs.
42  \param mol The molecule of interest
43  \param mmat Bounds matrix to the bounds are written
44  \param set15bounds If true try to set 1-5 bounds also based on topology
45  \param scaleVDW If true scale the sum of the vdW radii while setting lower
46  bounds
47  so that a smaller value (0.7*(vdw1 + vdw2) ) is used for
48  paths
49  that are less five bonds apart.
50  \param useMacrocycle14config If 1-4 distances bound heuristics for
51  macrocycles is used <b>Note</b> For some strained systems the bounds matrix
52  resulting from setting 1-5 bounds may fail triangle smoothing. In these cases
53  it is recommended to back out and recompute the bounds matrix with no 1-5
54  bounds and with vdW scaling.
55 */
57  const ROMol &mol, DistGeom::BoundsMatPtr mmat, bool set15bounds = true,
58  bool scaleVDW = false, bool useMacrocycle14config = false);
59 
60 /*! \overload for experimental torsion angle preferences
61  */
63  const ROMol &mol, DistGeom::BoundsMatPtr mmat,
64  std::vector<std::pair<int, int>> &bonds,
65  std::vector<std::vector<int>> &angles, bool set15bounds = true,
66  bool scaleVDW = false, bool useMacrocycle14config = false);
67 
68 //! generate the vectors of bonds and angles used by (ET)KDG
70  const ROMol &mol, std::vector<std::pair<int, int>> &bonds,
71  std::vector<std::vector<int>> &angles);
72 
73 } // namespace DGeomHelpers
74 } // namespace RDKit
75 #endif
Class to store the distance bound.
Definition: BoundsMatrix.h:28
#define RDKIT_DISTGEOMHELPERS_EXPORT
Definition: export.h:190
boost::shared_ptr< BoundsMatrix > BoundsMatPtr
Definition: BoundsMatrix.h:118
RDKIT_DISTGEOMHELPERS_EXPORT void collectBondsAndAngles(const ROMol &mol, std::vector< std::pair< int, int >> &bonds, std::vector< std::vector< int >> &angles)
generate the vectors of bonds and angles used by (ET)KDG
RDKIT_DISTGEOMHELPERS_EXPORT void setTopolBounds(const ROMol &mol, DistGeom::BoundsMatPtr mmat, bool set15bounds=true, bool scaleVDW=false, bool useMacrocycle14config=false)
Set upper and lower distance bounds between atoms in a molecule based on.
RDKIT_DISTGEOMHELPERS_EXPORT void initBoundsMat(DistGeom::BoundsMatrix *mmat, double defaultMin=0.0, double defaultMax=1000.0)
Set default upper and lower distance bounds in a distance matrix.
Std stuff.
Definition: Abbreviations.h:17