Easier receptor additions. - Githubissues

primaryodors / primarydock

PrimaryOdors.org molecular docker.

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Easier receptor additions. #382

Closed primaryodors closed 8 months ago

primaryodors commented 8 months ago

It is now easy to add proteins to the receptor repertoire, using the following steps:

Add the protein ID and sequence in data/sequences_aligned.txt, using spaces to align the parts of the sequence with the neighboring proteins;
Create an entry in data/receptor.json, including the id, uniprot_id, and sequence fields;
Run the www/getpdbs.php script.

The script will automatically fill in the rest of the JSON entry and download and hydrogenate an AlphaFold model of the protein.

primaryodors commented 8 months ago

No changes to docking code.