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96353c3a8b
* [WIP] Add BCUT 2D descriptors * Use the standard RDKit license * Add Check for EIGEN3 * Add vector param, fix some formatting, remove debug print * Add make_burden function, optimize symmetric eigenvalues * Add some tests, finalize API * Make the python API return tuples * Updates docs * Remove unused variable * Fixed up C++ tests * Remove std::pair wrapper, don't build BCUT when missing EIGEN * Add bigger test case for BCUTs * Accidentally removed the wrong code
60 lines
2.2 KiB
C++
60 lines
2.2 KiB
C++
//
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// Copyright (C) 2020 Brian P. Kelley
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//
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// @@ All Rights Reserved @@
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// This file is part of the RDKit.
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// The contents are covered by the terms of the BSD license
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// which is included in the file license.txt, found at the root
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// of the RDKit source tree.
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//
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#ifndef RDKIT_BCUT_H
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#define RDKIT_BCUT_H
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#ifdef RDK_HAS_EIGEN3
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#include <RDGeneral/export.h>
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#include <vector>
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#include <string>
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namespace RDKit {
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class ROMol;
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namespace Descriptors {
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const std::string BCUT2DVersion = "1.0.0";
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//! Implements BCUT descriptors From J. Chem. Inf. Comput. Sci., Vol. 39, No. 1, 1999
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/*!
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\param mol the molecule of interest
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\param atom_props A vector of double for the atom properties to use for the diagonal elements
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of the BCUT matrix. Must be equal to he number of atoms in mol.
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\return std::pair<double,double> pair.first is the high eval, pair.second the lowest
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*/
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RDKIT_DESCRIPTORS_EXPORT
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std::pair<double,double> BCUT2D(const ROMol &mol, const std::vector<double> &atom_props);
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//! Implements BCUT descriptors From J. Chem. Inf. Comput. Sci., Vol. 39, No. 1, 1999
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/*!
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\param mol the molecule of interest
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\param atom_props An atom property holding a double value on the atom
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If atom_propname does not exist on the atom, raises
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If atom_propname cannot be coerced into a double, raises
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\return std::pair<double,double> pair.first is the high eval, pair.second the lowest
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*/
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RDKIT_DESCRIPTORS_EXPORT
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std::pair<double,double> BCUT2D(const ROMol &mol, const std::string &atom_propname);
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//! Implements BCUT descriptors From J. Chem. Inf. Comput. Sci., Vol. 39, No. 1, 1999
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//! Diagonal elements are (currently) atomic mass, gasteiger charge,
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//! crippen logP and crippen MR
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/*!
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\param mol the molecule of interest
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\return The bcut vector (mass high eval, mass low eval,
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gasteiger charge high eval, gasteiger charge low eval,
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LogP high eval, LogP low eval,
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MR high eval, MR low eval)
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*/
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RDKIT_DESCRIPTORS_EXPORT
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std::vector<double> BCUT2D(const ROMol &m);
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}
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}
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#endif
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#endif
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