RDKit: EnumerateTypes.h Source File

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EnumerateTypes.h
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1//
2// Copyright (c) 2015, 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
18// permission.
19//
20// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
21// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
22// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
23// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
24// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
25// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
26// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
27// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
28// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
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30// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
31//
32#include <RDGeneral/export.h>
33#ifndef ENUMERATETYPES_H
34#define ENUMERATETYPES_H
35
36#include <GraphMol/RDKitBase.h>
37
38namespace RDKit {
39 namespace EnumerationTypes {
40//! BBS - Helper typedef for holding building blocks for reactions
41//! holds vectors of reagents for each reactant in a Reaction
42 typedef std::vector<MOL_SPTR_VECT> BBS;
43
44//! RGROUPS Helper typedef for indexing into the BBS vector
45//! - The indices into the BBS molecule list to create a product
46//! Example
47//! RGROUPS groups;
48//! groups.push_back(10);
49//! groups.push_back(5);
50//!
51//! Will create a product from the following building blocks:
52//! MOL_SPTR_VECT building_blocks;
53//! building_blocks.push_back( BBS[0][groups[0] );
54//! building_blocks.push_back( BBS[1][groups[1] );
55//! rxn.runReactants( building_blocks );
56 typedef std::vector<boost::uint64_t> RGROUPS;
57} // namespace EnumerationTypes
58} // namespace RDKit
59#endif
RDKitBase.h
pulls in the core RDKit functionality
export.h
RDKit::EnumerationTypes
Definition EnumerateTypes.h:39
RDKit::EnumerationTypes::RGROUPS
std::vector< boost::uint64_t > RGROUPS
Definition EnumerateTypes.h:56
RDKit::EnumerationTypes::BBS
std::vector< MOL_SPTR_VECT > BBS
Definition EnumerateTypes.h:42
RDKit
Std stuff.
Definition Abbreviations.h:19