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Open-source toolkit that simplifies molecular processing and featurization workflows for ML scientists.
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Datamol.io - Molecular Modeling Made Easy 🎉 Experience scale: Graphium, the open-source library for training molecular GNNs is here. Start now datamol.io datamol molfeat graphium medchem splito docs community Molecular modeling made easy datamol.io is an open-source toolkit that simplifies molecular processing and featurization workflows for ML scientists in drug discovery. Get started Already used by scientists in leading organizations Discover the next generation of open-source tools for molecular modeling datamol A Python library built on top of RDKit. With extensive documentation and tons of tutorials, Datamol streamlines your experience for molecular data workflows . molfeat An open-source hub of molecular featurizers. Access a diverse range of molecular featurizers in a single package . Rapidly test and evaluate which featurizer is best for your workflow. medchem A library to prioritize compounds at large scale. Medchem is a Python li...
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