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Furthermore, useful small-molecule related functions are provided for reading and parsing millions of small molecule structures (from multi-MOL2 files (Tripos 2007)) fast and efficiently in virtual screening applications. Inbuilt functions for filtering molecules by the presence of functional groups and their pair-wise distances to each other make BioPandas a particularly attractive utility library for virtual screening and protein-ligand docking applications.

BioPandas: Working with molecular structures in pandas DataFrames