Simon

Results 28 comments of Simon

> I think in principle OPSIN should give the same interpretation for both names. In practice OPSIN currently applies the ium suffix before the indicated hydrogen is considered, and hence...

Thank you for implementing this, but I have been using the web interface, so unfortunately I am unable to test the changes.

I can confirm it is working now,

@merkys You could just use rdkit to do aromaticity perception. Usually it is quite fast. I have been using it. Or what is the reason not to use post-procerssing through...

No, I am sorry. I have not had a look in detail on the features nor on their implementation. I just wanted to put it out there, that maybe some...

@ptosco, have you had any progress? I am using Python 3.10.4, rdkit 2022.9.1 within a conda environment, but rdkit was installed using pypi. I have the same problem for the...

These also lead to the ResonanceMolSupplier freezing: ``` COc1cc(-c2ccc(-n3nc(-c4ccc(C(N)=S)cc4)n[n+]3-c3ccc([N+](=O)[O-])cc3)c(OC)c2)ccc1-n1nc(-c2ccc(C(N)=S)cc2)n[n+]1-c1ccc([N+](=O)[O-])cc1 COc1cc(-c2ccc(-[n+]3nc(-c4ccccc4)nn3-c3ccc([N+](=O)[O-])cc3)c(OC)c2)ccc1-[n+]1nc(-c2ccccc2)nn1-c1ccc([N+](=O)[O-])cc1 O=C([O-])COc1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(Nc4ccc(NC(=O)OCCOC(=O)Nc5ccc(Nc6ccc7c(O)c(N=Nc8cc(OCC(=O)[O-])c(N=Nc9ccc(C(=O)Nc%10ccc(O)c(C(=O)[O-])c%10)cc9)c9ccccc89)c(S(=O)(=O)[O-])cc7c6)cc5)cc4)ccc3c2O)c2ccccc2c1N=Nc1ccc(C(=O)Nc2ccc(O)c(C(=O)[O-])c2)cc1 ```

I know there might be similarities in the structure, it would already help what in the structure is causing it to freeze. As then I can exclude these structures until...

Hi @ptosco, thank you, would you be able to tell me if there is a structure or property I can filter by to avoid the freezing? I have a huge...

I don't know if it helps, but I found a workaround that works for me. Trying around, I created a derived class like so: ```python from rdkit.Chem.rdchem import ResonanceMolSupplierCallback class...