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PDBe's new search system is designed to answer just such questions http://www.ebi.ac.uk/pdbe/entry/search/index?organism_synonyms:HUMAN&view=macromolecules shows there are 6964 unique human macromolecules with structure data in the PDB. Of course, many will be fragments of proteins rather than the whole molecule.


A 3D model of a (bio)moelcule represents a physical 3-dimensions. For an experimental structure, each atom has a 3D coordinate (x, y, z) and, if determined by crystallography, an additional isotropic or aniosotropic B-factor (that models atom fluctuations). A '1D' SMILES is not a physical 1-dimensional representation, and can be converted to a graph ...

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