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RDKit
Open-source cheminformatics and machine learning.
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Typedefs | |
typedef boost::tuples::tuple< boost::uint32_t, boost::uint32_t, boost::uint32_t > | DiscrimTuple |
used to return path discriminators (three unsigned ints): More... | |
Functions | |
DiscrimTuple | calcPathDiscriminators (const ROMol &mol, const PATH_TYPE &path, bool useBO=true, std::vector< boost::uint32_t > *extraInvars=0) |
PATH_LIST | uniquifyPaths (const ROMol &mol, const PATH_LIST &allPathsb, bool useBO=true) |
PATH_TYPE | bondListFromAtomList (const ROMol &mol, const PATH_TYPE &atomIds) |
ROMol * | pathToSubmol (const ROMol &mol, const PATH_TYPE &path, bool useQuery, std::map< int, int > &atomIdxMap) |
ROMol * | pathToSubmol (const ROMol &mol, const PATH_TYPE &path, bool useQuery=false) |
typedef boost::tuples::tuple<boost::uint32_t,boost::uint32_t,boost::uint32_t> RDKit::Subgraphs::DiscrimTuple |
used to return path discriminators (three unsigned ints):
Definition at line 22 of file SubgraphUtils.h.
DiscrimTuple RDKit::Subgraphs::calcPathDiscriminators | ( | const ROMol & | mol, |
const PATH_TYPE & | path, | ||
bool | useBO = true , |
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std::vector< boost::uint32_t > * | extraInvars = 0 |
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ROMol* RDKit::Subgraphs::pathToSubmol | ( | const ROMol & | mol, |
const PATH_TYPE & | path, | ||
bool | useQuery, | ||
std::map< int, int > & | atomIdxMap | ||
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ROMol* RDKit::Subgraphs::pathToSubmol | ( | const ROMol & | mol, |
const PATH_TYPE & | path, | ||
bool | useQuery = false |
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