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When I subset a Xenium object, the molecules of the parent object are not touched. I'm not sure if this is the expected behavior but I was wandering if the was a way to keep only the molecules within …
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Dear developers,
I tried to calculate charge distribution of positively charged molecules using espaloma charge v 0.0.8 from pip distribution, but the resulting partial atomic charges always sum to …
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Questions for @dgasmith,
* When the natural/common state of an atom is real, what to you say to changing`"ghost": [false, false, true]` to `"real": [true, true, false]`? or "isreal" or "corporeal"?
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Create a scenario page for the https://www.bonvinlab.org/education/HADDOCK24/shape-small-molecule tutorial.
It would be nice if you could
- upload a ligand as a PDB file and the scenario page wou…
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UVA intensity needs to increase by 2.76%
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Hello, everyone!
I'm working with two molecules, 6LFR and 7LFR, provided to me in the `*.mol` format. They consist of 236 and 275 atoms, respectively.
To check the consistency of the results obt…
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### Model
Broad spectrum antibiotic activity - eos4e40
### Molecules
CCCCOCCC
CCCCCCN
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### Model
Toxicity prediction across the Tox21 panel with semi-supervised learning - eos69p9
### Molecules
CCCCCC
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### Model
Toxicity prediction across the Tox21 panel with semi-supervised learning - eos69p9
### Molecules
_No response_