Cheminformatics
101 items from hsiaoyi0504/awesome-cheminformatics ★888
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DeepChem github.com
Deep learning library for drug discovery, quantum chemistry, and materials science.
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Chemprop github.com
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deeplearning-biology github.com
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mol2vec github.com
Unsupervised molecular embedding method inspired by Word2Vec for learning vector representations of chemical substructures.
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TeachOpenCADD github.com
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3Dmol.js github.com
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DGL-LifeSci github.com
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OpenChem github.com
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MDTraj github.com
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chainer-chemistry github.com
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ChemPy github.com
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ProDy github.com
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datamol github.com
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mordred github.com
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pdb-tools github.com
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cclib github.com
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Indigo github.com
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DescriptaStorus github.com
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OPSIN github.com
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Python for chemoinformatics github.com
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MolecularGraph.jl github.com
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DOCKSTRING github.com
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RDchiral github.com
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MolVS github.com
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webchem github.com
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ChemML github.com
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rdeditor github.com
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rd_filters github.com
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