Utilities

mols2grid.sdf_to_dataframe(sdf_path, mol_col='mol')[source]

Creates a dataframe of molecules from an SDFile. All property fields in the SDFile are made available in the resulting dataframe

Parameters

  • sdf_path (str, Path) – Path to the SDFile, ending with either .sdf or .sdf.gz

  • mol_col (str) – Name of the column containing the RDKit molecules in the dataframe

Returns

df

Return type

pandas.DataFrame