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Fix: Hotspot Index Out-of-Bounds Error in Nanobody Sampling #28

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Fix: Hotspot Index Out-of-Bounds Error in Nanobody Sampling #28

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6 changes: 6 additions & 0 deletions sample_antibody_nanobody.py
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Original file line number Diff line number Diff line change
Expand Up @@ -367,6 +367,12 @@ def process_file(
metadata["modeled_seq_len"] = len(modeled_idx)
complex_feats["modeled_idx"] = modeled_idx

# zf_fixed: Map hotspot indices to modeled_idx space
idx_mapping = {old_idx: new_idx for new_idx, old_idx in enumerate(modeled_idx)}
modeled_hotspot_index = [idx_mapping[idx] for idx in hotspot_index if idx in idx_mapping]
metadata["hotspots"] = modeled_hotspot_index


# Set chain groups for antigen and binder
antigen_chains = [
du.chain_str_to_int(chain_id)
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