RDKit
Open-source cheminformatics and machine learning.
RDKit::EnumerationTypes Namespace Reference

Typedefs

typedef std::vector< MOL_SPTR_VECTBBS
 
typedef std::vector< boost::uint64_t > RGROUPS
 

Typedef Documentation

BBS - Helper typedef for holding buliding blocks for reactions holds vectors of reagents for each reactant in a Reaction

Definition at line 41 of file EnumerateTypes.h.

typedef std::vector<boost::uint64_t> RDKit::EnumerationTypes::RGROUPS

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 );

Definition at line 55 of file EnumerateTypes.h.