Molecular Descriptors Python Packages

padelpy

Python API for PaDEL-Descriptor molecular descriptor and fingerprint calculation

cheminformant

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

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

A Python wrapper for alvaDesc software

ilthermopy

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

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.