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Fixing a bug when more than one ligand is used, entities are recognized as same by ihm #29

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Fixing a bug when more than one ligand is used, entities are recognized as same by ihm #29

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7 changes: 3 additions & 4 deletions src/boltz/data/write/mmcif.py
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Original file line number Diff line number Diff line change
Expand Up @@ -55,7 +55,7 @@ def to_mmcif(structure: Structure) -> str: # noqa: C901

# Create entity objects
entities_map = {}
for entity, sequence in sequences.items():
for k,(entity, sequence) in enumerate(sequences.items()):
mol_type = entity_to_moltype[entity]

if mol_type == const.chain_type_ids["PROTEIN"]:
Expand All @@ -69,11 +69,10 @@ def to_mmcif(structure: Structure) -> str: # noqa: C901
chem_comp = lambda x: ihm.RNAChemComp(id=x, code=x, code_canonical="N") # noqa: E731
elif len(sequence) > 1:
alphabet = {}
chem_comp = lambda x: ihm.SaccharideChemComp(id=x) # noqa: E731
chem_comp = lambda x: ihm.SaccharideChemComp(id=x,code_canonical=f"X{k}") # noqa: E731
else:
alphabet = {}
chem_comp = lambda x: ihm.NonPolymerChemComp(id=x) # noqa: E731

chem_comp = lambda x: ihm.NonPolymerChemComp(id=x,code_canonical=f"X{k}") # noqa: E731
seq = [
alphabet[item] if item in alphabet else chem_comp(item) for item in sequence
]
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