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I'm attempting to run the hydration example on a fresh conda install of Yank on my Mac, and get this error:
```
2017-11-03 16:20:21,963: ERROR - yank.experiment - Molecule binders: is_peptide('frees…
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Hi,
I tried to fine tune the model100 with a dataset with the following code:
```
python molbert/apps/finetune.py \
--train_file train.csv \
--valid_file valid.csv \
--test_file tes…
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**Describe the bug**
When installing with `pip install` from git, the compiled tokenizers are not installed
**To reproduce**
1. install from git:
`pip install git+https://github.com/BiomedSciAI/…
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Good work！！！
Is this code complete? Is there any other information?
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Hello,
My team and I are interested in using your package to facilitate the generation of new molecules with potential to have a certain type of toxicity. In order to do that, we explored the ability…
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When I run `python3 insert_data.py -f test_1w.smi `, the error below is shown. Please confirm which step was wrong. Thank you.
```
-----len of vectors: 10000
connect the database!
CREATE TABLE mo…
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Hello from Jmol! And Happy New Year 2023
More of a comment than an issue. In integrating JME into Jmol and Jmol-SwingJS yesterday, I also brought in OpenChemLib. It's the first I have looked at it,…
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Hi all,
I am using mmpdb fragment to parse a subset of SureChembl database, and then I found the mmpdb fragment will fail for some specific smiles. I wonder if we could add some error handling to d…
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when I run the Decode several attempts part of the intro_to_chemvae.ipynb ,there come some errors
Searching molecules randomly sampled from 5.00 std (z-distance) from the point
Found 0 unique mols…
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This was requested by Sygnature.
The `Convert molecule format` cell can be used for this.