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Update docstring
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c-w-feldmann committed Sep 5, 2024
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5 changes: 3 additions & 2 deletions molpipeline/mol2mol/scaffolds.py
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Expand Up @@ -58,8 +58,9 @@ def __init__(
Note
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Making atoms and or bonds generic allows to check their presence in via SubstructureSearches.
Otherwise, all atoms and bonds are set to carbon and single bond, which may not match the molecule.
Making atoms or bonds generic will generate SMARTS strings instead of SMILES strings.
This can be useful to search for scaffolds and substructures in data sets.
Per default, the scaffold is returned as SMILES string with all atoms set to carbon and all bonds are single bonds.
Parameters
----------
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