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Nice work! I want to retrain this on my own new datasets. I found in the dataset_generation you mentioned Each script in Step 6 takes approximately 3 days to complete. Do you mean you run the step 6, …
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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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In the next few days, I am going to submit a PR to introduce [InChI](https://www.inchi-trust.org/) support as a new `Format` class (read and write support currently added). All the code for generating…
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Dear bespoke fits devs,
### The setup
Installed as in previous issue reports, eg. #187
Bespoke executor was run with
```
BEFLOW_OPTIMIZER_KEEP_FILES=True openff-bespoke executor launch …
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I've set runBNG up with the older bionano solve version 3.5 as you [suggested](https://github.com/AppliedBioinformatics/runBNG/issues/37#issuecomment-1203485174) in #37 (I might be able to help to som…
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[X ] I believe this to be a bug with LigParGen
## Issue Information
Software name & Version : LigParGen local version
## Expected Behavior
Entered the SMILES of linear molecules with a tri…
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Nice Paper，could you tell me how to add the atom and atomic coordinate of the initial ligand in the sample of protein pocket? Just like smiles seq2seq, we give the prompt of sequence like CCCC. In thi…
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Hi guys again,
I've noticed that the pkaani modifies the structure (minimization, atom addition, ligand removal), I wonder if you could add a mode to make pkaani computation more configurable and f…
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```
What steps will reproduce the problem?
1. In the attached BNGL file, call generate_network() before simulate_nf().
What is the expected output? What do you see instead?
NFsim throws the following…
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My initial thought was that VL could be used as backend for https://github.com/ansible-community/molecule-libvirt/issues/13 implementation but after I realized that VL does not work on platforms like …