-
Complete workflow: mbuild -> foyer -> parmed -> GMSO -> GROMACS
**mbuild:**
- [x] Small molecules in a box (user can select a molecule using SMILES string or from a pdb files (provided))
**fo…
-
@PaulWillisMMV searched the triazolopyrazines and found that no trifluoromethyl analogs existed in the data set. It seems important/interesting to probe the activity of a CF3 analog to compare activit…
-
There are only 26 nominal citations in lexnorm-all2 which end in 'o'.
Most of these are 'go' (cow, bull) and its compounds. The others are 'lo', 'dyo', 'smfto', and 'so'.
The stem generation re…
-
Radioactive elements or compounds that end up in a normal chest causing a crash when opening the inventory they are in. When break the chest and picking up the offending chemical the player repeatedly…
-
When the loader is run to update the data for an existing target, the links to inspiration fragments in the ComputedMolecule computed_inspirations field are lost.
Potential solution
1. When upd…
-
See strategy at #1.
Currently, the code implements budget constraints via `batch_size` with current parameters of `[96, 384, 1536]` relating to microplate sizes in practice. The problem is that we …
-
So I know the deadline was the 17th, but I wasn't quite able to get everything done. (~I thought I was mostly there, but then realized that I had never actually finished TM2, which is a pretty non-tri…
-
Date: Monday 13th Nov 2023
Time: 5pm BST ([other times](https://www.timeanddate.com/worldclock/meetingdetails.html?year=2023&month=11&day=13&hour=17&min=0&sec=0&p1=233&p2=136&p3=37&p4=771&p5=235&p6=1…
-
Example:
- https://api.datanator.info/metabolites/concentrations/similar_compounds/?inchikey=BJHIKXHVCXFQLS-UYFOZJQFSA-N&threshold=0.6&taxon_distance=false
- RNBGYGVWRKECFJ-ZXXMMSQZSA-N
- HMFHBZSHG…
-
Time: January 24th (12 noon UK, 1pm EU, 11pm Aus) [Timezones](https://www.timeanddate.com/worldclock/meetingdetails.html?year=2022&month=11&day=22&hour=12&min=0&sec=0&p1=43&p2=136&p3=37&p4=771&p5=235&…