davidkuter's Stars
hutchisonlab/QupKake
Machine Learning model for molecular micro-pKa prediction
kjappelbaum/awesome-chemistry-datasets
overview of datasets for ML in chemistry
coleygroup/molpal
active learning for accelerated high-throughput virtual screening
hesther/espsim
Scoring of shape and ESP similarity with RDKit
rxn4chemistry/rxnmapper
RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chemistry grammar from unsupervised learning of chemical reactions" (https://advances.sciencemag.org/content/7/15/eabe4166).
volkamerlab/teachopencadd
TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data