Working with molecular structures in pandas DataFrames
convert molecules to their ECFP4 fingerprint using rdkit
Super lightweight and fast mmCIF/PDB/MOL2 file parser into Pandas DataFrames and backwards writer.
Structify is a lightweight and efficient tool for converting chemical structure file formats. Structify simplifies the process of converting between formats commonly used in computational chemistry and molecular docking workflows.
MOL2 file format specification
a VScode syntax highlight tool for molecular dynamics
Mol2Parser is a tool for extracting information from mol2 files.
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