RDKit
Open-source cheminformatics and machine learning.
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Functions | |
RDKIT_SCAFFOLDNETWORK_EXPORT std::vector< std::pair< std::string, ROMOL_SPTR > > | getMolFragments (const ROMol &mol, const ScaffoldNetworkParams ¶ms) |
RDKIT_SCAFFOLDNETWORK_EXPORT ROMol * | makeScaffoldGeneric (const ROMol &mol, bool doAtoms, bool doBonds) |
RDKIT_SCAFFOLDNETWORK_EXPORT ROMol * | removeAttachmentPoints (const ROMol &mol, const ScaffoldNetworkParams ¶ms) |
RDKIT_SCAFFOLDNETWORK_EXPORT ROMol * | pruneMol (const ROMol &mol, const ScaffoldNetworkParams ¶ms) |
RDKIT_SCAFFOLDNETWORK_EXPORT ROMol * | flattenMol (const ROMol &mol, const ScaffoldNetworkParams ¶ms) |
RDKIT_SCAFFOLDNETWORK_EXPORT void | addMolToNetwork (const ROMol &mol, ScaffoldNetwork &network, const ScaffoldNetworkParams ¶ms) |
RDKIT_SCAFFOLDNETWORK_EXPORT void RDKit::ScaffoldNetwork::detail::addMolToNetwork | ( | const ROMol & | mol, |
ScaffoldNetwork & | network, | ||
const ScaffoldNetworkParams & | params | ||
) |
RDKIT_SCAFFOLDNETWORK_EXPORT ROMol * RDKit::ScaffoldNetwork::detail::flattenMol | ( | const ROMol & | mol, |
const ScaffoldNetworkParams & | params | ||
) |
RDKIT_SCAFFOLDNETWORK_EXPORT std::vector< std::pair< std::string, ROMOL_SPTR > > RDKit::ScaffoldNetwork::detail::getMolFragments | ( | const ROMol & | mol, |
const ScaffoldNetworkParams & | params | ||
) |
RDKIT_SCAFFOLDNETWORK_EXPORT ROMol * RDKit::ScaffoldNetwork::detail::makeScaffoldGeneric | ( | const ROMol & | mol, |
bool | doAtoms, | ||
bool | doBonds | ||
) |
RDKIT_SCAFFOLDNETWORK_EXPORT ROMol * RDKit::ScaffoldNetwork::detail::pruneMol | ( | const ROMol & | mol, |
const ScaffoldNetworkParams & | params | ||
) |
RDKIT_SCAFFOLDNETWORK_EXPORT ROMol * RDKit::ScaffoldNetwork::detail::removeAttachmentPoints | ( | const ROMol & | mol, |
const ScaffoldNetworkParams & | params | ||
) |