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https://github.com/hzacode/cheminformant

ChemInformant: A Robust and Workflow-Centric Python Client for High-Throughput PubChem Access - Published in JOSS (2025)
api-client batch-processing caching cas cheminformatics chemistry cli compound-search data-validation dataframe drug-discovery iupac molecular-descriptors molecular-weight pandas pubchem python rest-api smiles sql
Added: 2 months ago - Last Synced: 2 months ago - Created: January 21, 2024

  • Relevant topics? false
  • External users? true
  • Open source license? true
  • Active? true
  • Fork? false
  • Main Language: Python
  • Commits: 375
  • Committers: 3
  • Issues: 13
  • Pull Requests: 45
  • Owner: HzaCode
  • Stars: 4
  • Forks: 1
  • Packages: 1
  • Downloads: 446
https://github.com/cthoyt/chembl-downloader

Improving reproducibility of cheminformatics workflows with chembl-downloader - Published in JOSS (2025)
bioinformatics chembl cheminformatics chemogenomics chemometrics machine-learning pharmacology proteochemometrics python reproducible-research toxicology
Added: 2 months ago - Last Synced: 2 months ago - Created: July 27, 2021

  • Relevant topics? true
  • External users? true
  • Open source license? true
  • Active? true
  • Fork? false
  • Main Language: Jupyter Notebook
  • Commits: 159
  • Committers: 4
  • Issues: 7
  • Pull Requests: 27
  • Owner: cthoyt
  • Stars: 80
  • Forks: 15
  • Packages: 2
  • Downloads: 9,064