Adding ChemNLP for extracting other representations

FAIRmat-NFDI / nomad-ML-generate-smiles-reader

This is an reader to create a NOMAD archive JSON file from the Generic JSON Writer in the 3DS BIOVIA Pipeline Pilot software.

Apache License 2.0

0 stars 0 forks source link

Adding ChemNLP for extracting other representations #2

Closed JosePizarro3 closed 7 months ago

JosePizarro3 commented 7 months ago

@tmusho I wanted to add some small functionality to extract other formulations of the molecules by using ChemNLP.

This is not included in NOMAD yet, so I think is a good moment to test it with you 🙂

I added ChemNLP to the list of packages which have to be installed in this project. Once this is merged please, rebase your branches and install the environment again following the steps in the README.md. Let me know if you need help.