Writing output as smiles or SDF

[Sagar-Gore]

Thank you for developing and providing this tool. Does MolGpKa also enumerate potential protonation sites at certain pH (pH=7.4)? I see that you have added more substructures than Dimorphite-DL tool. Could you also provide or direct me in your code to get molecular structure output as smiles or SDF?

[xiaolinpan]

I have added a script to enumerate potential protonation stats.
src/protonate.py

[Sagar-Gore]

@xiaolinpan Thank you for your quick response. I will test this script.

[Sagar-Gore]

@xiaolinpan The protonate.py script works well for me. I would like to ask for another favour.
Is it possible to also provide the ChEMBL dataset (i.e 963969 acidic sites and 1167260 basic
sites or just the compounds SMILES) that was used to train the model?. This would be really useful. Thanks a lot.