Support for multi-model pdb about arpeggio HOT 2 CLOSED

On Wed, 2 Oct 2019 at 19:28, Harry Jubb ***@***.***> wrote: Hi, Great question! And really nice plot 🙂 I'm not sure on OpenBabel's support for multiple PDB models. It's not well documented, a very old discussion <https://sourceforge.net/p/openbabel/file-format-support/63/> implies it's supported, presumably as OBConformers for the molecule, but would require some testing. It'd be some work to add this to Arpeggio, as it would require some refactoring to map BioPython models to OpenBabel conformers (if supported), address any issues with mapping atom serial numbers between the BioPython/OpenBabel models, consolidate the file output, and run the interaction mapping efficiently (it would make sense to parallelise running across models, but Arpeggio can be parallelised for single model runs in a straightforward manner using something like GNU Parallel <https://www.gnu.org/software/parallel/>). The most straightforward solution is the one you developed, splitting the models, applying Arpeggio, and recombining. I'd happily accept a PR if you wanted to share a script for automating this. — You are receiving this because you authored the thread. Reply to this email directly, view it on GitHub <#16?email_source=notifications&email_token=ADHIEFLNIGPVUJ7W535Z4MLQMTK4VA5CNFSM4I4Y7RK2YY3PNVWWK3TUL52HS4DFVREXG43VMVBW63LNMVXHJKTDN5WW2ZLOORPWSZGOEAFRPLA#issuecomment-537597868>, or mute the thread <https://github.com/notifications/unsubscribe-auth/ADHIEFJXSC7ZGRDRIQHFBX3QMTK4VANCNFSM4I4Y7RKQ> .