-
[MurD_generative_modelling_TCS.pdf](https://github.com/opensourceantibiotics/murligase/files/8797342/MurD_generative_modelling_TCS.pdf)
We have designed few molecules against allosteric site of MurD …
-
Could you provide some examples for molecule forward and retrosynthesis prediction?
-
I have used the 1.13.1 torch version and install other dependencies:
I have the following error :
```
(MultiStepRetro_ENZ) tgg@macbook-pro MultiStepRetrosynthesisTTL % retrosynthesis --config co…
-
Hello!
I got an error when running the `download.sh` script. These files don't exist:
https://github.com/frnsys/retrosynthesis_planner/blob/1715cb23987bf8a6a0daa626deddfd112a1d6b87/download.sh#L14…
-
I briefly run a
``` shell
for file in *; do ./"$file"; done
```
in the path of compiled executables, `/LillyMol_6_cmake/src/build/build` for a copy-paste of the output to the CLI to a permane…
-
Further to the design conversations over at #4 this might be an interesting source of some potential targets?
https://pubs.acs.org/doi/10.1021/acs.jmedchem.1c01139
@edwintse @TomkUCL @jemimahaque - …
-
```python
from torchdrug import datasets, data
reaction_dataset = datasets.USPTO50k("~/molecule-datasets/",
lazy=True,
n…
-
**Date**: Dec 13th 2022
**Time**: 2pm UK time [other timezones](https://www.timeanddate.com/worldclock/meetingdetails.html?year=2022&month=12&day=13&hour=14&min=0&sec=0&p1=43&p2=136&p3=37&p4=771&p5=2…
-
Could you tell me that where to find the pt files of Auto-Tag, Disconnection-Aware Retrosynthesis (T1), Reagent Prediction (T2), and Forward Validation Transformer (T3) models?
-
Hi all, Kymberley here.
I wanted to introduce myself to you all as I’m a new addition to the SCOPE research group. I have just started at the University of Sydney as a postdoctoral research associ…