The latest version of Google DeepMind and Isomorphic Labs’ AlphaFold model can predict the structure and relationships not only of proteins, but “all of life’s molecules”, according to its developers.
smile2dock converts SMILES strings (single molecules or libraries) into 3D structures and common molecular file formats (PDB, PDBQT, MOL2, SDF). It also computes several molecular descriptors with ...
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