Molecular Descriptors Python Packages

padelpy

A Python wrapper for PaDEL-Descriptor software

cheminformant

⚗️ An all-in-one solution for chemical property retrieval from PubChem.

ilthermopy

Unofficial Python client for ILThermo 2.0 with SMILES-enriched ionic-liquid data for cheminformatics, thermodynamics, and ML workflows.

moleculapy

👨‍🔬 A command-line application that utilizes the RDKit library to compute molecular descriptors and fingerprints, aiding in the analysis and characterization of chemical structures

alvadescpy

Python wrapper for alvaDesc software

rdkit-cli

Python command line tool for rdkit library, fast, simple and reactive

molcomplex

Command line and webapp for retrosynthetic disconnections, molecular complexity and synthetic accessibility metrics

padelpy2

Python wrapper for PaDEL-Descriptor, enabling fast calculation of molecular descriptors and fingerprints from RDKit molecules, with results as pandas DataFrames.