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I could not run tutorial file #32

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AhmedAlhilal14 opened this issue Dec 1, 2024 · 1 comment
Open

I could not run tutorial file #32

AhmedAlhilal14 opened this issue Dec 1, 2024 · 1 comment

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@AhmedAlhilal14
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I try to run your tutorial file in Colab but it don does not work with me


OperationalError Traceback (most recent call last)
in <cell line: 2>()
1 m = Chem.MolFromSmiles('c1cc(OC)ccc1C') # methoxytoluene
----> 2 mols = list(mutate_mol(m, db_name='replacements.db', max_size=1))

2 frames
/usr/local/lib/python3.10/dist-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

@DrrDom
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DrrDom commented Dec 2, 2024

Please download and use a proper database file with fragments or create your own one.
The same issue - #10

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