On 09/05/2018 16:27, carlo del moro wrote:
we would like to know if it is possible to map the atom's ID of a SMILES represented substructure to the atom sequence of a ligand contained in a pdb file. This in order to get the spatial coordinates related to such substructure.
Depending on how the details of how you (or others) converted the SMILES to a PDB file this either could be a (mere) book keeping problem or a graph matching problem. Which do you think it is?
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