Rafael

Non-canonical SMILES after standardization

2

Hi, I have been using the following function for standardizing structures, and since it involves converting SMILES to RDKit_mol, and back to SMILES, I assumed that the output SMILES would...

tarfile.ReadError

3

I have installed delfta with `conda install delfta -c delfta -c pytorch -c rusty1s -c conda-forge` on a WSL Ubuntu 20.04 Now I'm trying to execute the "First Run" commands,...

Fix AttributeError: module 'numpy' has no attribute 'float' when using numpy version 1.24.0

SIMPD split [suggestion]

1

I just read the SIMPD preprint, congrats to the team for a great idea and implementation! It would be great to have this approach easily available in PREFER.

add notebook with code to explore activity cliffs in the database

Problem with jtvae_zinc_no_kl on Windows: os.unlink(tmp_file.name)

2

### Is there an existing issue for this? - [X] I have searched the existing issues and found nothing ### Bug description Trying to use jtvae_zinc_no_kl to featurize a SMILES...

cannot import name 'product' from 'numpy'

1

### 📖 Documentation Found this error when using `transformer = MoleculeTransformer(featurizer='mordred', dtype=float)` Apparently `product` was removed in numpy 2.0: https://github.com/astropy/astropy/pull/16062 Downgrading numpy 2.1.0 to 1.22.0 solved it. I am now...