RDKit: MMPA.h Source File

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MMPA.h
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1 //
2 // Copyright (C) 2015 Novartis Institutes for BioMedical Research
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 #pragma once
11 #include <vector>
12 #include <string>
13 #include <stdexcept>
14 #include "../RDKitBase.h"
15
16 namespace RDKit {
17
18 namespace MMPA {
19 //! fragments a Molecule for processing with the Matched Molecular Pairs
20 //! MMPA algorithm (Hussain et al)
21 /*!
22 \param mol Molecule to fragment
23 \param result Vector of Core and Sidechain results from the various
24 cuts
25 \param maxCuts Maximum number of times to cut the molecule to generate
26 fragments. A max cut of 3 will fragment with 1,2 and 3
27 cuts.
28 \param maxCutBonds Set the bond limit for determining which molecules
29 to analyze. If a molecule has more than
30 this number of cutabble bonds, ignore.
31
32 \return true if the molecule was fragmented, false otherwise.
33 */
34
35 bool fragmentMol(const ROMol& mol,
36 std::vector<std::pair<ROMOL_SPTR, ROMOL_SPTR> >& result,
37 unsigned int maxCuts = 3, unsigned int maxCutBonds = 20,
38 const std::string& pattern = "[#6+0;!$(*=,#[!#6])]!@!=!#[*]");
39 }
40 } // namespace RDKit
RDKit::ROMol
ROMol is a molecule class that is intended to have a fixed topology.
Definition: ROMol.h:102
RDKit::MMPA::fragmentMol
bool fragmentMol(const ROMol &mol, std::vector< std::pair< ROMOL_SPTR, ROMOL_SPTR > > &result, unsigned int maxCuts=3, unsigned int maxCutBonds=20, const std::string &pattern="[#6+0;!$(*=,#[!#6])]!@!=!#[*]")
RDKit
Includes a bunch of functionality for handling Atom and Bond queries.
Definition: Atom.h:28