Working with molecular structures in pandas DataFrames
DOCK6 is a molecular docking program.
Super lightweight and fast mmCIF/PDB/MOL2 file parser into Pandas DataFrames and backwards writer.
convert molecules to their ECFP4 fingerprint using rdkit
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.
Computational chemistry utilities for molecular-file processing, partial-charge analysis, and molecular-dynamics trajectory analysis.
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