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.

MOL2 file format specification

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.

a VScode syntax highlight tool for molecular dynamics

Mol2Parser is a tool for extracting information from mol2 files.

Herein, I introduce some mol2-to-pdbqt converters written in R and Python

PEPDROID force field for peptoids