RDKit
Open-source cheminformatics and machine learning.
EnumerateTypes.h
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32 #ifndef ENUMERATETYPES_H
33 #define ENUMERATETYPES_H
34 
35 #include <GraphMol/RDKitBase.h>
36 
37 namespace RDKit {
38 namespace EnumerationTypes {
39 //! BBS - Helper typedef for holding buliding blocks for reactions
40 //! holds vectors of reagents for each reactant in a Reaction
41 typedef std::vector<MOL_SPTR_VECT> BBS;
42 
43 //! RGROUPS Helper typedef for indexing into the BBS vector
44 //! - The indices into the BBS molecule list to create a product
45 //! Example
46 //! RGROUPS groups;
47 //! groups.push_back(10);
48 //! groups.push_back(5);
49 //!
50 //! Will create a product from the following building blocks:
51 //! MOL_SPTR_VECT building_blocks;
52 //! building_blocks.push_back( BBS[0][groups[0] );
53 //! building_blocks.push_back( BBS[1][groups[1] );
54 //! rxn.runReactants( building_blocks );
55 typedef std::vector<boost::uint64_t> RGROUPS;
56 }
57 }
58 #endif
pulls in the core RDKit functionality
std::vector< MOL_SPTR_VECT > BBS
Includes a bunch of functionality for handling Atom and Bond queries.
Definition: Atom.h:29
std::vector< boost::uint64_t > RGROUPS