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Update PDB writer to retain ligand bond order #196

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Update PDB writer to retain ligand bond order #196

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2 changes: 1 addition & 1 deletion src/boltz/data/write/pdb.py
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Original file line number Diff line number Diff line change
Expand Up @@ -110,7 +110,7 @@ def to_pdb(structure: Structure, plddts: Optional[Tensor] = None) -> str: # noq
continue
atom1_idx = atom_reindex_ter[bond["atom_1"]]
atom2_idx = atom_reindex_ter[bond["atom_2"]]
conect_line = f"CONECT{atom1_idx:>5}{atom2_idx:>5}"
conect_line = f"CONECT{atom1_idx:>5}" + f"{atom2_idx:>5}"*max(bond["type"]%4,1)
pdb_lines.append(conect_line)

pdb_lines.append("END")
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