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RDKit
Open-source cheminformatics and machine learning.
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Typedefs | |
typedef boost::tuples::tuple< std::uint32_t, std::uint32_t, std::uint32_t > | DiscrimTuple |
used to return path discriminators (three unsigned ints): More... | |
Functions | |
RDKIT_SUBGRAPHS_EXPORT DiscrimTuple | calcPathDiscriminators (const ROMol &mol, const PATH_TYPE &path, bool useBO=true, std::vector< std::uint32_t > *extraInvars=0) |
RDKIT_SUBGRAPHS_EXPORT PATH_LIST | uniquifyPaths (const ROMol &mol, const PATH_LIST &allPathsb, bool useBO=true) |
RDKIT_SUBGRAPHS_EXPORT PATH_TYPE | bondListFromAtomList (const ROMol &mol, const PATH_TYPE &atomIds) |
RDKIT_SUBGRAPHS_EXPORT ROMol * | pathToSubmol (const ROMol &mol, const PATH_TYPE &path, bool useQuery, std::map< int, int > &atomIdxMap) |
RDKIT_SUBGRAPHS_EXPORT ROMol * | pathToSubmol (const ROMol &mol, const PATH_TYPE &path, bool useQuery=false) |
typedef boost::tuples::tuple<std::uint32_t, std::uint32_t, std::uint32_t> RDKit::Subgraphs::DiscrimTuple |
used to return path discriminators (three unsigned ints):
Definition at line 24 of file SubgraphUtils.h.
RDKIT_SUBGRAPHS_EXPORT PATH_TYPE RDKit::Subgraphs::bondListFromAtomList | ( | const ROMol & | mol, |
const PATH_TYPE & | atomIds | ||
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RDKIT_SUBGRAPHS_EXPORT DiscrimTuple RDKit::Subgraphs::calcPathDiscriminators | ( | const ROMol & | mol, |
const PATH_TYPE & | path, | ||
bool | useBO = true , |
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std::vector< std::uint32_t > * | extraInvars = 0 |
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RDKIT_SUBGRAPHS_EXPORT ROMol* RDKit::Subgraphs::pathToSubmol | ( | const ROMol & | mol, |
const PATH_TYPE & | path, | ||
bool | useQuery, | ||
std::map< int, int > & | atomIdxMap | ||
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RDKIT_SUBGRAPHS_EXPORT ROMol* RDKit::Subgraphs::pathToSubmol | ( | const ROMol & | mol, |
const PATH_TYPE & | path, | ||
bool | useQuery = false |
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RDKIT_SUBGRAPHS_EXPORT PATH_LIST RDKit::Subgraphs::uniquifyPaths | ( | const ROMol & | mol, |
const PATH_LIST & | allPathsb, | ||
bool | useBO = true |
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