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87 lines
3.3 KiB
C++
87 lines
3.3 KiB
C++
//
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// Copyright (C) 2015 Novartis Institutes for BioMedical Research
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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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#include <RDGeneral/export.h>
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#pragma once
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#include <vector>
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#include <string>
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#include <stdexcept>
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#include "../RDKitBase.h"
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namespace RDKit {
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namespace MMPA {
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namespace detail {
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RDKIT_MMPA_EXPORT unsigned long long computeMorganCodeHash(const ROMol &mol);
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}
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//! fragments a Molecule for processing with the Matched Molecular Pairs
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//! MMPA algorithm (Hussain et al)
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/*!
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\param mol Molecule to fragment
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\param result Vector of Core and Sidechain results from the various
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cuts
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\param maxCuts Maximum number of times to cut the molecule to generate
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fragments. A max cut of 3 will fragment with 1,2 and 3
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cuts.
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\param maxCutBonds Set the bond limit for determining which molecules
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to analyze. If a molecule has more than
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this number of cutabble bonds, ignore.
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\return true if the molecule was fragmented, false otherwise.
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*/
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RDKIT_MMPA_EXPORT bool fragmentMol(
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const ROMol &mol, std::vector<std::pair<ROMOL_SPTR, ROMOL_SPTR>> &result,
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unsigned int maxCuts = 3, unsigned int maxCutBonds = 20,
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const std::string &pattern = "[#6+0;!$(*=,#[!#6])]!@!=!#[*]");
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//! fragments a Molecule for processing with the Matched Molecular Pairs
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//! MMPA algorithm (Hussain et al)
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/*!
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\param mol Molecule to fragment
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\param result Vector of Core and Sidechain results from the various
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cuts
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\param minCuts Minimum number of times to cut the molecule to generate
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fragments.
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\param maxCuts Maximum number of times to cut the molecule to generate
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fragments.
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\param maxCutBonds Set the bond limit for determining which molecules
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to analyze. If a molecule has more than
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this number of cutabble bonds, ignore.
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\return true if the molecule was fragmented, false otherwise.
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*/
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RDKIT_MMPA_EXPORT bool fragmentMol(
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const ROMol &mol, std::vector<std::pair<ROMOL_SPTR, ROMOL_SPTR>> &result,
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unsigned int minCuts, unsigned int maxCuts, unsigned int maxCutBonds,
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const std::string &pattern = "[#6+0;!$(*=,#[!#6])]!@!=!#[*]");
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//! fragments a Molecule for processing with the Matched Molecular Pairs
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//! MMPA algorithm (Hussain et al)
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/*!
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\param mol Molecule to fragment
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\param result Vector of Core and Sidechain results from the various
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cuts
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\param bondsToCut Vector of bond indices to use as cut points
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\param minCuts Minimum number of times to cut the molecule to generate
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fragments.
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\param maxCuts Maximum number of times to cut the molecule to generate
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fragments.
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\return true if the molecule was fragmented, false otherwise.
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*/
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RDKIT_MMPA_EXPORT bool fragmentMol(
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const ROMol &mol, std::vector<std::pair<ROMOL_SPTR, ROMOL_SPTR>> &result,
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const std::vector<unsigned int> &bondsToCut, unsigned int minCuts = 1,
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unsigned int maxCuts = 3);
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} // namespace MMPA
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} // namespace RDKit
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