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CachedMolHolder
Holds molecules in their binary representation.
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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.
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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.
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FPHolderBase
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MolHolder
Holds raw in-memory molecules...
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MolHolderBase
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PatternHolder
Holds fingerprints used for filtering of molecules.
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SubstructLibrary
SubstructLibrary: This provides a simple API for substructure searching large datasets
The SubstructLibrary takes full advantage of available threads during the search operation.
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