franciscoadasme / chem.cr

Library for dealing with computational chemistry files
https://franciscoadasme.github.io/chem.cr/
MIT License
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Fetch template from PDB/CCD #218

Open franciscoadasme opened 1 month ago

franciscoadasme commented 1 month ago

Add the ability to fetch and build a residue template from the PDB and/or Chemical Component Dictionary. This will be useful to register known residue without manually defining it.

Chem::PDB.fetch_template(name) # => Chem::Templates::Residue
# or
Chem::Templates.fetch(name) # => Chem::Templates::Residue
franciscoadasme commented 1 month ago

220 could alleviate reaching the network if the residue template has been fetched and registered on a previous run.