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EnumerateTypes.h
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//
// Copyright (c) 2015, Novartis Institutes for BioMedical Research Inc.
// All rights reserved.
//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
//
// * Redistributions of source code must retain the above copyright
// notice, this list of conditions and the following disclaimer.
// * Redistributions in binary form must reproduce the above
// copyright notice, this list of conditions and the following
// disclaimer in the documentation and/or other materials provided
// with the distribution.
// * Neither the name of Novartis Institutes for BioMedical Research Inc.
// nor the names of its contributors may be used to endorse or promote
// products derived from this software without specific prior written
// permission.
//
// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
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#include <RDGeneral/export.h>
#ifndef ENUMERATETYPES_H
#define ENUMERATETYPES_H
#include <GraphMol/RDKitBase.h>
namespace RDKit {
namespace EnumerationTypes {
//! BBS - Helper typedef for holding building blocks for reactions
//! holds vectors of reagents for each reactant in a Reaction
typedef std::vector<MOL_SPTR_VECT> BBS;
//! RGROUPS Helper typedef for indexing into the BBS vector
//! - The indices into the BBS molecule list to create a product
//! Example
//! RGROUPS groups;
//! groups.push_back(10);
//! groups.push_back(5);
//!
//! Will create a product from the following building blocks:
//! MOL_SPTR_VECT building_blocks;
//! building_blocks.push_back( BBS[0][groups[0] );
//! building_blocks.push_back( BBS[1][groups[1] );
//! rxn.runReactants( building_blocks );
typedef std::vector<boost::uint64_t> RGROUPS;
} // namespace EnumerationTypes
} // namespace RDKit
#endif
RDKitBase.h
pulls in the core RDKit functionality
export.h
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