Fair point. But when working in the 100s and 1000s range of PDB-files it would be nice to have some fewer steps when designing a pipeline.
Illimar Rekand Ph.D. candidate, Brenk-lab, Haug-lab Department of Biomedicine Department of Chemistry University of Bergen ________________________________ From: Dimitri Maziuk via Rdkit-discuss <rdkit-discuss@lists.sourceforge.net> Sent: Monday, December 16, 2019 5:24:49 PM To: rdkit-discuss@lists.sourceforge.net Subject: Re: [Rdkit-discuss] Constructing a mol object from a PDB ligand On 12/16/2019 10:07 AM, Illimar Hugo Rekand wrote: > Would it be viable to create a function where you could create a mol object > from specific lines within a pdb-file? PDB file is simple text. There's any number of utilities to extract the lines you want, incl. a plain text editor, why spend time on reinventing the wheel? Dima _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
