ChemistryAtlas Code
lukasturcani/stk
Generative molecular designGitHubsource codecheminformaticschemistrycomputational-chemistrycomputational-sciencematerials-designmaterials-discoveriesmaterials-sciencematerials-screeningmolecular-evolution
A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
Why it is useful: Generative molecular design repository for chemistry, cheminformatics, molecular ML, simulation, synthesis, or drug discovery workflows.
GitHub signals: 285 stars, 52 forks, primary language: Python.
Homepage: https://stk.readthedocs.io/
Citation: GitHub repository: lukasturcani/stk