No such table: radius3

[prokia]

Hi! I followed the instruction to install the crem package. However, when I ran the demo code, I found the below issues:

---------------------------------------------------------------------------
OperationalError                          Traceback (most recent call last)
/tmp/ipykernel_1568311/2420725268.py in <module>
      1 m = Chem.MolFromSmiles('c1cc(OC)ccc1C')  # methoxytoluene
----> 2 mols = list(mutate_mol(m, db_name='replacements.db', max_size=1,radius=3))

/home/shuangjia/anaconda3/lib/python3.7/site-packages/crem/crem.py in mutate_mol(mol, db_name, radius, min_size, max_size, min_rel_size, max_rel_size, min_inc, max_inc, max_replacements, replace_cycles, replace_ids, protected_ids, symmetry_fixes, min_freq, return_rxn, return_rxn_freq, return_mol, ncores, **kwargs)
    493                                                                 protected_ids_1=protected_ids, protected_ids_2=None,
    494                                                                 min_freq=min_freq, symmetry_fixes=symmetry_fixes,
--> 495                                                                 **kwargs):
    496             for smi, m, rxn in __frag_replace(mol, None, frag_sma, core_sma, radius, ids, None):
    497                 if max_replacements is None or len(products) < (max_replacements + 1):  # +1 because we added source mol to output smiles

/home/shuangjia/anaconda3/lib/python3.7/site-packages/crem/crem.py in __gen_replacements(mol1, mol2, db_name, radius, dist, min_size, max_size, min_rel_size, max_rel_size, min_inc, max_inc, max_replacements, replace_cycles, protected_ids_1, protected_ids_2, min_freq, symmetry_fixes, **kwargs)
    342                 max_atoms = num_heavy_atoms + max_inc
    343 
--> 344                 row_ids = __get_replacements_rowids(cur, env, dist, min_atoms, max_atoms, radius, min_freq, **kwargs)
    345 
    346                 if max_replacements is None:

/home/shuangjia/anaconda3/lib/python3.7/site-packages/crem/crem.py in __get_replacements_rowids(db_cur, env, dist, min_atoms, max_atoms, radius, min_freq, **kwargs)
    284         else:
    285             sql += f" AND {k} = {v}"
--> 286     db_cur.execute(sql)
    287     return set(i[0] for i in db_cur.fetchall())
    288 

OperationalError: no such table: radius3

I'm not sure if it's a bug after the package update, whether I use pypi to install or manually install this problem exists, look forward to your answer, thank you!

[DrrDom]

Check please the path to the DB file.

[prokia]

Got it, thank you for your kind reply.