Dima fc41c1a5eb AF3 templates: fix mmCIF parsing by removing synthetic _entity_poly_seq and mapping only present residues ...

- Strip _entity_poly_seq from generated template mmCIF so AF3 reconstructs _pdbx_poly_seq_scheme from _atom_site, avoiding UNK/gap mismatches
- Build query_to_template_map using only residues with atoms to prevent OOB indexing in template features
- Add --debug_templates flag to optionally dump generated template mmCIFs into templates_debug/
- Keep templates enabled; test test__chopped_dimer now passes

2025-08-12 14:04:33 +02:00

..

alphafold3.dockerfile

simplify XLA flags, unified_memory=1

2025-06-26 13:03:51 +02:00

alphafold3.dockerfile.backup

AF3 templates: fix mmCIF parsing by removing synthetic _entity_poly_seq and mapping only present residues

2025-08-12 14:04:33 +02:00

alphalink.dockerfile

New

2024-11-21 12:56:22 +01:00

analysis.dockerfile

Rm ccp4

2024-10-11 10:39:00 +02:00

Dockerfile

AF3 templates: fix mmCIF parsing by removing synthetic _entity_poly_seq and mapping only present residues

2025-08-12 14:04:33 +02:00

pulldown.dockerfile

--solver is no longer supported by mamba

2025-05-06 08:56:22 +02:00