Cheminformatics
101 items from hsiaoyi0504/awesome-cheminformatics ★888
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OpenMM openmm.org
High-performance toolkit for molecular simulation and GPU-accelerated MD.
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Gromacs gromacs.org
Molecular dynamics simulation package for biochemical molecules.
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AutoDock Vina vina.scripps.edu
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SteinBlog steinbeck-molecular.de
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smina sourceforge.net
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PyMOL sourceforge.net
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CDK (Chemistry Development Kit) sourceforge.net
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Align-it silicos-it.be.s3-website-eu-west-1.amazonaws.com
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Rosetta rosettacommons.org
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RDKit rdkit.org
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pytorch-geometric pytorch-geometric.readthedocs.io
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PubChemPy pubchempy.readthedocs.io
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PubChem Blog pubchemblog.ncbi.nlm.nih.gov
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Practical Cheminformatics practicalcheminformatics.blogspot.com
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Kekule.js partridgejiang.github.io
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Open Source Molecular Modeling opensourcemolecularmodeling.github.io
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DataWarrior openmolecules.org
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Open Babel openbabel.org
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Molecular Descriptors for Chemoinformatics onlinelibrary.wiley.com
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Chemoinformatics for Drug Discovery onlinelibrary.wiley.com
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RDKit.js npmjs.com
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nglviewer nglviewer.org
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Rcpi nanx.me
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MolSSI Molecular Software Database molssi.org
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BCL::Commons meilerlab.org
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MayaChemTools mayachemtools.org
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Macs in Chemistry macinchem.org
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Packmol m3g.iqm.unicamp.br
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Learncheminformatics.com learncheminformatics.com
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