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Hi! I am trying to generate molecules based on MTOR and MEK1 as written in the Github repo, but I am missing the `ligand_smiles.txt` for both protein, as stated in the `scoring_definition.csv`. Are bo…
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I'd like to express my gratitude for your outstanding work on this project. It has been incredibly helpful in my research.
However, I noticed that the generated SMILES strings do not include chira…
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List of SMILES which currently do not work in SmilesWidget. Feel free to reopen the issue if you come up with new ones!
1. ` [H][C]1C2=CC=CC3=C2C(C4=C1C=CC5=C4C6=C(C7=C([C]([H])C8=CC=CC9=CC=CC7=C98…
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Hi,
I was very excited to use your work, however, the API call does not seem to be working.
I get the following error : `ConnectionError: HTTPConnectionPool(host='121.40.210.46', port=8110): Max…
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Assess different features that can be generated from RDkit.
For example, convert the SMILES to morgan fingerprint as features, and then use a simple neural network to perform prediction. Assess th…
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When uploading a .txt file with one SMILES per line, I get the following error:
```
Failed to parse SMILES strings: expected str, bytes or os.PathLike object, not list
```
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Currently the pipeline does the docking of all sampled smiles (10 conformers x smiles, 10 poses x conformer) and then selects the best one to check 3D shape similarity
We propose to use the best conf…
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Investigate some other libraries if need be
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Hello,
After running the following code in Reinvent4.3 and completing the training, we used TensorBoard to observe the training result curves. We found that the validation loss stabilized starting …
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Hi @miquelduranfrigola
As this is organised now, it basically uses three modules:
- Docking (code embedded within the repository)
- Conformer generation (either from the embedded code in the rep…