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Graylab / IgFold

Fast, accurate antibody structure prediction from deep learning on massive set of natural antibodies
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atom serial number duplicates after the TER record in output PDB #37

Closed px172 closed 1 year ago

px172 commented 1 year ago

Here is a part of the PDB file from an example from the demo code:

ATOM 598 C SER H 122 -13.308 -3.541 25.995 1.00 0.72 C ATOM 599 CB SER H 122 -13.603 -2.584 25.501 1.00 0.72 C ATOM 600 O SER H 122 -13.651 -3.377 27.165 1.00 0.72 O TER 601 SER H 122 ATOM 601 N ASP L 123 12.888 2.582 8.954 1.00 0.62 N ATOM 602 CA ASP L 123 11.859 1.989 8.092 1.00 0.62 C ATOM 603 C ASP L 123 11.877 3.321 7.378 1.00 0.62 C

The TER record and the next ATOM record have the atom serial number (601).

do_refined and do_renum are set to False.

jeffreyruffolo commented 1 year ago

This should be fixed now with an update to the PDB writing functionality.