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pierrepo / grodecoder

GroDecoder extracts and identifies the molecular components of a structure file (PDB or GRO) issued from a molecular dynamics simulation.

https://grodecoder.streamlit.app/

BSD 3-Clause "New" or "Revised" License

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Closed pierrepo closed 2 months ago

pierrepo commented 3 months ago

From this code:

Could you also get the name (type ?) of the macromolecule? You may need to modify a little bit your query to the PDB API.

KarinDuong commented 3 months ago

@pierrepo I search this option in the doc (https://search.rcsb.org/index.html#return-count) but I can't find it

pierrepo commented 3 months ago

OK. I'll take a look. Please leave this issue open.

pierrepo commented 3 months ago

And go home!

pierrepo commented 3 months ago

You probably need an extra step to get info about all PDB IDs you got. This could be useful: