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Hi Swanson,
I recently read your paper and attempted to utilize the tool in my project. However, I can't obtain the same output while trying to reproduce the results from the paper using Chemprop …
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Hey Lukas,
me again, this time with an enhancement proposal.
I noticed that for small molecules, like many molecules in the stk documentation, the default zoom for moldoc works very well to dis…
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Using `stko.OpenMMEnergy` with an `stk.Molecule` with multiple molecules (e.g. host guest system) fails with an error from the openff interchange.
```
/rds/general/user/ewolpert/home/anaconda3/e…
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A branch to try using Fluent.js to support accessibility strings and translation. See https://github.com/phetsims/joist/issues/992.
We are going to try it out in Molecules and Light. Molecules and…
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1. Open any target
2. Make changes in Hit navigator - NGL view displays appropriate molecules
3. click share
4. Snapshot is displayed on another tab - changes form the second step are visible
5.…
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Hi there, thank you for the great JAX implementation of DimeNet!
I wanted to ask if there are any more in-depth tutorials for using this repository with additional data. I have molecules in the for…
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## Generate larger MLM's by, e.g., fusing two or more mindless molecules into one
### How-To?
- Adding structures into one file with some distance and application of an ellipsoid potential and M…
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### Model
MAIP: antimalarial activity prediction - eos4zfy
### Molecules
COc1ccc2c(NC(=O)Nc3cccc(C(F)(F)F)n3)ccnc2c1
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### Model
MAIP distillation: antimalarial potential prediction - eos2gth
### Molecules
COc1ccc2c(NC(=O)Nc3cccc(C(F)(F)F)n3)ccnc2c1
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Hi,
at the last RDKit UGM 2019 I discussed with Greg the possibility to draw molecules entirely in black (not only bonds bu hetroatoms, charges and anything else depicted together with the molecul…