-
**Description:**
- RDKit Version: 2018.09.1
- Platform: Pop OS 18.04 LTS (Ubuntu 18.04 LTS)
When removing and adding the same bond the chirality sometimes changes if the new bond has a hi…
-
Time: Aug 29th (12 noon UK, 1pm EU, 9pm Aus) [Timezones](https://www.timeanddate.com/worldclock/meetingdetails.html?year=2023&month=8&day=29&hour=11&min=0&sec=0&p1=43&p2=136&p3=37&p4=771&p5=235&p6=152…
-
Add D-CENT "(d-)cent" logo on left top with “Home” next to it (link to home)
Pull “Powered by Democracy OS and D-CENT” with logos on the left, bottom (see http://codietic.herokuapp.com/) to Patterns…
-
The current list component requires some attention to help build a path for the v2 refactor.
- Audit the existing grommet pros to make sure we are making all suitable props available in figma
- Colla…
-
I'm running the [openff-bespokefit](https://github.com/openforcefield/openff-bespokefit) with 12 works on a 96 core machine with the command
`openff-bespoke executor run --file "lig.sdf" --workflow "…
-
Time: Sept 26th (12 noon UK, 1pm EU, 9pm Aus) [Timezones](https://www.timeanddate.com/worldclock/meetingdetails.html?year=2023&month=8&day=29&hour=11&min=0&sec=0&p1=43&p2=136&p3=37&p4=771&p5=235&p6=15…
-
The names of these make it unclear which type of entity each is meant to refer to. Based on child terms of the latter, I'm guessing that it refers to the actual molecules and the former refers to the …
-
We have several compounds with "fixed" simulation parameters, e.g. blood to plasma concentration ratio, specific permeabilities. When loading the compound snapshot from the template libraries, the use…
-
Brainstorming things to do before we can start using this code more reliably.
Tagging @jchodera @gregoryross, feel free to add points by editing (assuming you can) or replying.
- [x] Clean up the r…
-
*EDITING IN PROGRESS UNTIL THIS LINE IS REMOVED*
For the past three years I've been working with SSP students at the University of Sydney and leading a research enhanced lab course for 60 academica…