Describe the issue:
The DOPE_Score class currently fails to initialise when provided with a protein containing multiple chains (e.g., a homodimer). The mapping logic used to align atoms between the input biobox.Molecule and the MODELLER model does not account for chain identifiers, leading to ambiguous atom lookups.
Reproduce the code example:
# Initialise DOPE_Score with a biobox.Molecule object containing a homodimer
Error message:
TypeError: only length-1 arrays can be converted to Python scalars when calling int(where)
Runtime information:
n/a
Context for the issue:
No response
Describe the issue:
The
DOPE_Scoreclass currently fails to initialise when provided with a protein containing multiple chains (e.g., a homodimer). The mapping logic used to align atoms between the inputbiobox.Moleculeand theMODELLERmodel does not account for chain identifiers, leading to ambiguous atom lookups.Reproduce the code example:
# Initialise DOPE_Score with a biobox.Molecule object containing a homodimerError message:
Runtime information:
n/a
Context for the issue:
No response