checking for double mutants being passed to modeller
@@ -1008,6 +1008,9 @@ def apply_modeller(input_file_path, output_file_path, directives):
if mutations != 'WT':
modeller_mutations = [generate_pdbfixer_mutation_code(*decompose_mutation(mutation))
for mutation in mutations.split('/')]
+ if len(modeller_mutations) > 1:
+ raise ValueError('{} is a double mutant and not supported by Modeller currently.'.format(mutations))
+ else:
logger.info('modeller: Will make mutations {} to chain_id {}.'.format(modeller_mutations, chain_id))
sel = modeller.selection(model.chains[chain_id].residues[modeller_mutations[0].split('-')[1]])
sel.mutate(residue_type=modeller_mutations[0].split('-')[2])
