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I used the code below to request 10 confomers. Only the first one is valid.
from rdkit import Chem from etflow import BaseFlow smiles = 'NS(=O)(=O)c1ccc2c(c1)C[NH2+]CC2' model=BaseFlow.from_default(model="drugs-o3") pred_dict = model.predict([smiles], num_samples=10, as_mol=True) out_mol = pred_dict[smiles] for conf_idx in range(0,out_mol.GetNumConformers()): print(conf_idx) conf = out_mol.GetConformer(conf_idx)
When the second confomer is reached, I get an error. I think this is because conformer ids are not being correctly assigned (see below)
0 1 --------------------------------------------------------------------------- ValueError Traceback (most recent call last) Cell In[3], line 10 8 for conf_idx in range(0,out_mol.GetNumConformers()): 9 print(conf_idx) ---> 10 conf = out_mol.GetConformer(conf_idx) ValueError: Bad Conformer Id
When I run the code below, every conformer has id 0. These ids should range between 0 and 9.
for conf in out_mol.GetConformers(): print(conf.GetId())
I think you can fix this by changing line 81 in eval_prop.py to
mol_copy.AddConformer(build_conformer(pos),assignId=True)
The text was updated successfully, but these errors were encountered:
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I used the code below to request 10 confomers. Only the first one is valid.
When the second confomer is reached, I get an error. I think this is because conformer ids are not being correctly assigned (see below)
When I run the code below, every conformer has id 0. These ids should range between 0 and 9.
I think you can fix this by changing line 81 in eval_prop.py to
The text was updated successfully, but these errors were encountered: