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1. aqme aqme Public

   Forked from jvalegre/aqme

   Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and command lines, including: 1) RDKit- and CREST-based conformer gene…

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2. robert robert Public

   Forked from jvalegre/robert

   Automated ML protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Chemistry studies with only one command line.

   Python

3. awesome-python-chemistry awesome-python-chemistry Public

   Forked from lmmentel/awesome-python-chemistry

   A curated list of Python packages related to chemistry

4. rdkit rdkit Public

   Forked from rdkit/rdkit

   The official sources for the RDKit library

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5. GoodVibes GoodVibes Public

   Forked from patonlab/GoodVibes

   Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections

   Python

6. aqme-feedstock aqme-feedstock Public

   Forked from jvalegre/aqme-feedstock

   A conda-smithy repository for aqme.