RDKit: BCUT.h Source File

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BCUT.h
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1//
2// Copyright (C) 2020 Brian P. Kelley
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 RDKIT_BCUT_H
11#define RDKIT_BCUT_H
12#ifdef RDK_HAS_EIGEN3
13#include <RDGeneral/export.h>
14#include <vector>
15#include <string>
16namespace RDKit {
17class ROMol;
18namespace Descriptors {
19const std::string BCUT2DVersion = "1.0.0";
20
21//! Implements BCUT descriptors From J. Chem. Inf. Comput. Sci., Vol. 39, No. 1,
22//! 1999
23/*!
24 \param mol the molecule of interest
25 \param atom_props A vector of double for the atom properties to use for the
26 diagonal elements of the BCUT matrix. Must be equal to
27 the number of atoms in mol.
28 \return std::pair<double,double> pair.first is the high eval,
29 pair.second the lowest
30*/
31 RDKIT_DESCRIPTORS_EXPORT
32std::pair<double, double> BCUT2D(const ROMol &mol,
33 const std::vector<double> &atom_props);
34
35//! Implements BCUT descriptors From J. Chem. Inf. Comput. Sci., Vol. 39, No. 1,
36//! 1999
37/*!
38 \param mol the molecule of interest
39 \param atom_props An atom property holding a double value on the atom
40 If atom_propname does not exist on the atom, raises
41 If atom_propname cannot be coerced into a double, raises
42 \return std::pair<double,double> pair.first is the high eval,
43 pair.second the lowest
44*/
45 RDKIT_DESCRIPTORS_EXPORT
46std::pair<double, double> BCUT2D(const ROMol &mol,
47 const std::string &atom_propname);
48
49//! Implements BCUT descriptors From J. Chem. Inf. Comput. Sci., Vol. 39, No. 1,
50//! 1999
51//! Diagonal elements are (currently) atomic mass, gasteiger charge,
52//! crippen logP and crippen MR
53/*!
54 \param mol the molecule of interest
55
56 \return The bcut vector (mass high eval, mass low eval,
57 gasteiger charge high eval, gasteiger
58 charge low eval, LogP high eval, LogP low eval, MR high eval, MR low eval)
59*/
60 RDKIT_DESCRIPTORS_EXPORT
61std::vector<double> BCUT2D(const ROMol &m);
62} // namespace Descriptors
63} // namespace RDKit
64
65#endif
66#endif
RDKit::ROMol
Definition ROMol.h:199
export.h
RDKIT_DESCRIPTORS_EXPORT
#define RDKIT_DESCRIPTORS_EXPORT
Definition export.h:113
RDKit::Descriptors
Definition AtomFeat.h:30
RDKit
Std stuff.
Definition Abbreviations.h:19