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GitHub / doyle-lab-ucla / auto-qchem
Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.
JSON API: https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/doyle-lab-ucla%2Fauto-qchem
Stars: 77
Forks: 14
Open Issues: 5
License: gpl-3.0
Language: Python
Repo Size: 9.12 MB
Dependencies:
11
Created: over 4 years ago
Updated: 23 days ago
Last pushed: 29 days ago
Last synced: 1 day ago
Topics: automation, cheminformatics, dft-calculations, feature, machine-learning