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Practical Cheminformatics Tutorials
gashawmg / practical_cheminformatics_tutorials
Forked from PatWalters/practical_cheminformatics_tutorialsPractical Cheminformatics Tutorials
Avalon fingerprints were used to develop predictive models for three types of chemistry problems
DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure format
A modern cookiecutter template for Python projects that use uv for dependency management
patonlab / aqme
Forked from jvalegre/aqmeAutomated Quantum Mechanical Environments (AQME): The code is an ensemble of automated QM workflows, including: 1) RDKit- and CREST-based conformer generator and ready-to-submit QM input files star…
database of DFT computed descriptors for ~31,500 mono substituted heteroaryl