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Make failed chain scoring fault-tolerant in DockQ.py #65

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Make failed chain scoring fault-tolerant in DockQ.py #65

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23 changes: 15 additions & 8 deletions src/DockQ/DockQ.py
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Original file line number Diff line number Diff line change
Expand Up @@ -626,14 +626,21 @@ def run_on_all_native_interfaces(
if len(set(model_chains)) < 2:
continue
if chain_pair[0] in chain_map and chain_pair[1] in chain_map:
info = run_on_chains(
model_chains,
native_chains,
no_align=no_align,
capri_peptide=capri_peptide,
small_molecule=small_molecule,
low_memory=low_memory,
)
try:
info = run_on_chains(
model_chains,
native_chains,
no_align=no_align,
capri_peptide=capri_peptide,
small_molecule=small_molecule,
low_memory=low_memory,
)
except Exception as e:
logging.error(
f"Error while calculating DockQ for {chain_pair[0]}-{chain_pair[1]}: {e}. Skipping..."
)
print(traceback.format_exc())
continue
if info:
info["chain1"], info["chain2"] = (
chain_map[chain_pair[0]],
Expand Down