RDKit
Open-source cheminformatics and machine learning.
ReactionRunner.h
Go to the documentation of this file.
1 //
2 // Copyright (c) 2014, Novartis Institutes for BioMedical Research Inc.
3 // All rights reserved.
4 //
5 // Redistribution and use in source and binary forms, with or without
6 // modification, are permitted provided that the following conditions are
7 // met:
8 //
9 // * Redistributions of source code must retain the above copyright
10 // notice, this list of conditions and the following disclaimer.
11 // * Redistributions in binary form must reproduce the above
12 // copyright notice, this list of conditions and the following
13 // disclaimer in the documentation and/or other materials provided
14 // with the distribution.
15 // * Neither the name of Novartis Institutes for BioMedical Research Inc.
16 // nor the names of its contributors may be used to endorse or promote
17 // products derived from this software without specific prior written permission.
18 //
19 // THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
20 // "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
21 // LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
22 // A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
23 // OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
24 // SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
25 // LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
26 // DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
27 // THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
28 // (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
29 // OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
30 //
31 
32 #ifndef RD_REACTION_RUNNER_H
33 #define RD_REACTION_RUNNER_H
34 
35 
37 #include <GraphMol/ROMol.h>
38 
39 namespace RDKit{
40  //! Runs the reaction on a set of reactants
41  /*!
42  \param rxn: the template reaction we are interested
43  \param reactants: the reactants to be used. The length of this must be equal to
44  rxn->getNumReactantTemplates()
45  Caution: The order of the reactant templates determines the order of the reactants!
46 
47  \return a vector of vectors of products. Each subvector will be
48  rxn->getNumProductTemplates() long.
49 
50  We return a vector of vectors of products because each individual template may
51  map multiple times onto its reactant. This leads to multiple possible result
52  sets.
53  */
54  std::vector<MOL_SPTR_VECT> run_Reactants(const ChemicalReaction& rxn, const MOL_SPTR_VECT& reactants);
55 
56 } // end of RDKit namespace
57 
58 
59 #endif
Defines the primary molecule class ROMol as well as associated typedefs.
std::vector< boost::shared_ptr< ROMol > > MOL_SPTR_VECT
Definition: FragCatParams.h:20
Includes a bunch of functionality for handling Atom and Bond queries.
Definition: Atom.h:28
std::vector< MOL_SPTR_VECT > run_Reactants(const ChemicalReaction &rxn, const MOL_SPTR_VECT &reactants)
Runs the reaction on a set of reactants.