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🦠 Model Request: IUPAC Name To SMILES Translator #534
Comments
/approve |
New Model Repository Created! 🎉@carcablop ersilia model respository has been successfully created and is available at: Next Steps ⭐Now that your new model respository has been created, you are ready to start contributing to it! Here are some brief starter steps for contributing to your new model repository:
Additional Resources 📚If you have any questions, please feel free to open an issue and get support from the community! |
Hi @GemmaTuron These are the files I'm trying to upload: I haven't tried to upload the .data files yet. |
Update @GemmaTuron And this is the output file of the IUPAC_NAMES2SMILES predictions. |
Hi @carcablop this results look great! For the errors in pushing: you should be able to push all the code (not sure about git-lfs objects though). Try pushing all the code and merging the fork and then we see about the git lfs objects if there are any |
Hi @GemmaTuron |
The tests are still in development so they might fail, don't worry about it yet. |
This model needs #603 to work |
Does the #603 advances make it possible to incorporate this model now? |
Model Name
Translator from IUPAC Name to Smiles
Model Description
Translator from IUPAC names to SMILES. This model uses a deep learning neural machine translation (NMT) approach that allows conversion from an IUPAC (International Union of Pure and Applied Chemistry) name to SMILES
Slug
iupac-name-to-smiles-translator
Tags
neural machine translation, iupac names, iupac names to smiles translation, deep neural networks, prediction of smiles from iupac names
Publication
https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8077691/
Code
https://github.com/Kohulan/Smiles-TO-iUpac-Translator
License
MIT 2.0
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