PyRank

Molecular Descriptors Python Packages

Python packages with the GitHub topic molecular-descriptors. Sorted by relevance, with stars and monthly downloads.
ecrl
padelpy

A Python wrapper for PaDEL-Descriptor software

53K 229 39
HzaCode
cheminformant

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

2K 29 4
muCommons
ilthermopy

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

657 12 1
kamilpytlak
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

559 1 1
ecrl
alvadescpy

Python wrapper for alvaDesc software

530 10 4
vitruves
rdkit-cli

A comprehensive CLI tool for RDKit cheminformatics operations

284 3 0
patonlab
molcomplex

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

130 17 2
Cognitive-Chemistry-Labs
padelpy2

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

75 2 0