-
Hi! I am wondering if it is possible to do the pretraining/finetuning for unimol with other extra features (like atom attributes)? And how to do it?
I would appreciate it a lot if you can help answer…
-
We already have molecular structure in `.mol` format provided by Drugbank data.
```
from drug_named_entity_recognition.drugs_finder import find_drugs
drugs = find_drugs("i bought some Bivalirud…
-
Between topology optimisation, want to optimise the rate matrix parameters.
Ultimately we want:
- GTR model for SNPs
- Fast binary rate for genes (MGEs etc)
- Slow binary rate for other accessor…
-
- [ ] transformation tab - make context menu work for tables as for table views
- [ ] sketcher based filtering for fragments (from and to)
- [ ] adopt ui to give user more information on cliffs tab
…
-
- [ ] add informative tooltips explaining how different elements work
- [ ] highlight substructure matching inverted MCS. Possibly with reactions
- [x] fix typo in generation tab
- [ ] Fragment tab…
-
### Model Name
Basic molecular descriptors from Datamol
### Model Description
Basic molecular descriptors calculated with the Datamol package, including molecular weight, lipophilicity (cLogP), hyd…
-
- [ ] fix bug when empty filtering is provided
- [ ] Up and down bins (now normalized only to up direction)
- [ ] check by row - not by row work
- [ ] check all plots in trellis are adequate for fr…
-
### Possible Fixes
Yes
### Modpack Version
0.66
### What happened?
Not sure if this is an issue that should be reported to Productive Bees or to Applied Energistics.
I'm using a Molecular Asse…
-
Replicate some of the analyses in Carlo's paper.
-
It has been suggested that providing molecular movies from the CHARMM trajectories might be a nice feature to add to BilboMD