rdkit.Chem.rdSubstructLibrary

Package rdkit :: Package Chem :: Module rdSubstructLibrary |
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# Module rdSubstructLibrary

Classes | [hide private]
| CachedMolHolder Holds molecules in their binary representation.
| CachedSmilesMolHolder Holds molecules as smiles string This allows more molecules to be held in memory at a time AddMol(mol) -> adds a molecule to the molecule holder, returns index of molecule AddSmiles(smiles) -> adds a smiles string to the molecule holder, returns index of molecule The smiles is stored as-is, no checking is done for validity.
| CachedTrustedSmilesMolHolder Holds molecules as trusted smiles string This allows more molecules to be held in memory at a time and avoids RDKit sanitization overhead See: http://rdkit.blogspot.com/2016/09/avoiding-unnecessary-work-and.html AddMol(mol) -> adds a molecule to the molecule holder, returns index of molecule AddSmiles(smiles) -> adds a smiles string to the molecule holder, returns index of molecule The smiles is stored as-is, no checking is done for validity.
| FPHolderBase
| MolHolder Holds raw in-memory molecules...
| MolHolderBase
| PatternHolder Holds fingerprints used for filtering of molecules.
| SubstructLibrary SubstructLibrary: This provides a simple API for substructure searching large datasets The SubstructLibrary takes full advantage of available threads during the search operation.

Variables | [hide private]
| __package__ = `None` hash(x)