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Hi,
I've successfully trained a generation model on my set of molecules, and I'm able to sample from it with generate.py. However, I was wondering if it's possible to easily extract the latent vect…
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It would be very helpful to be able to extend the functionality of the drag molecule/sample feature in tables:
- it would be good to be able to show the structure or the name of the molecule/sample.…
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Currently, AutoTST uses RMG's `generate_resonance_structures()` method to automatically generate resonance structures when an autotst species is initialized. However, occasionally, this resonance gen…
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**Describe the bug**
I am generating conformers for the DUDE dataset. For some molecules, the conformer generation process takes a long time and then fails to generate a conformer model.
I have …
jp-um updated
2 years ago
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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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At present, the unit tests mostly cover the `charmm_containers` module. This is intentional - these classes have been the source of most of the issues I've discovered in the past - but issues with `Mo…
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- [ ] settings for concentration
- [ ] predefined mesh generation params
- [ ] settings for speeds
High, medium, low "realism" settings, or slider if possible, can change
- shape of mesh (complicated…
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From Ruben's doc:
- Deploy following algorithms:
- Fragmenstein pose generation
- Fragment network merges
- Molecules into Fragment Network:
- Patch in small numbers of molecules (per…
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The ansible-molecule GH action takes on average 35 minutes to run on CI, which is more than double the test time for the other e2e tests and is a bottleneck for the whole project. I recently went thro…
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I have been attempting to reproduce the results presented in the UniMol paper for molecular conformation generation. However, the results I obtained are significantly different from those reported in …