Révision a44ad3c2 modules/isolated.py

b/modules/isolated.py
156 156 
    exemplars = clustering(rmsd_mtx)
157 157 
    mol_list = confs_to_mol_list(confs, exemplars)
158 158 
    ase_atms_list = [rdkit_mol_to_ase_atoms(mol) for mol in mol_list]
159 
    if len(ase_atms_list) == 0:
160 
        err_msg = "No configurations were generated: Check the parameters in" \
161 
                  "dockonsurf.inp"
162 
        logger.error(err_msg)
163 
        raise ValueError(err_msg)
159 164 
    run_calc('isolated', inp_vars, ase_atms_list)
160 165 
    logger.info('Finished the procedures for the isolated molecule section.')

Formats disponibles : Unified diff