Davide Crucitti
Davide Crucitti
Probably a version mismatch with pyscreener. I believe MolPal is only compatible with pyscreener < 1.2.1. I do agree that changing the patch version number for API changes is a...
Hello @swansonk14, thank you for taking a look and performing the validation. I'll be quite busy in December, but if you have any comment or you feel something should be...
Dear @manglav, I did not conduct any performance tests on chemprop v2. I do not know whether changes between the two versions were done to improve efficiency. This one PR...
To comment on this: I'd rather have the negative values and decide what to do with them myself. But I guess an option may be useful for users to enable...
This is a very strange interface, I see the point but I'd rather have a separate featurizer to perform smiles canonicalization. That could also be used to select different canonicalization...
Thank you, I'll take a look at this and see whether it makes sense for me to implement the feature. In case I do, I'll open a PR as I'd...