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Would be a nice functionality to find enzymes of interest from a knowledgebase/parts catalogue perspective?
Would probably need some async processing considerations? Although the jobs should be abl…
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Wonderful tool! Thanks for the hard work here. In working with the notebooks, I noticed the following issues that I hope I can help address.
The problem arises when using the `molecule_query.ipynb…
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**Describe the bug**
For the same compounds with the same chirality, Chemprop gives two different predictions depending on which SMILES is used. This is caused when the atom ordering of the compounds…
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运行prepare_moleculenet.py后在tox21、hiv等文件夹下的train、val、test里均无训练文件生成，所有的正常的SMILES式被认为是非正常SMILES式
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Tested with opsin revision [93163ad](https://github.com/dan2097/opsin/commit/93163adad0c97672747aaf97e76003d8ebc8967c).
Running opsin revision with the `-r` flag produces the following outputs for …
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Hi
I tried a 'roundtrip' retrieval:
- US20210277002 gives me a list of smiles.
- Selecting one of these smiles as query, eg. "CC1COCCN1C1=CC(C2=C(S(=O)(=O)NC3CC3)C=CC=C2)=C2C=NN(C3=NNC=C3)C2=…
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When I used boltz-1 to predict the structure of a protein-ligand complex, the protein structure is fine, but the ligand pose is very distorted and rather remote from the pose in a reference x-ray crys…
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### Summary
We need to implement unit tests for the different components within Ersilia to make sure our pipelines are robust and we are able to push with confidence.
Due to the [work](https://gith…
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Hi, thank you for your solid work.
I am reconstructing the code and find that function ```return_brics_res_structure``` does not works as my expectation.
For example, for the smiles 'NC(C(F)(F)F)(…
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Hi Team,
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