-
Could you provide some examples for molecule forward and retrosynthesis prediction?
-
Thank you for providing this nice library!
We have tried for quite some time to get the retrosynthesis example to work with a simple SMILES string but have failed terribly. Could you maybe help out b…
-
> To plan the syntheses of small organic molecules, chemists use retrosynthesis, a problem-solving technique in which target molecules are recursively transformed into increasingly simpler precursors.…
-
We are currently using an outdated version of ASKCOS on an internal network on RHEL7. We've installed relevant dependencies and pip modules manually and have the server working and displaying a home p…
-
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…
-
Hi there,
I was trying to run the model. After trying:
```
$ python transformer.py --predict uspto-50k/patents_test100.csv.can --model models/base-retrosynthesis.h5
```
I got “list index out of r…
-
Hi,
Nice project.
I've got quite a simple rule I'd like to apply which has no chirality specified.
`[#6:4][#8:6][#6:2](=[O:3])[#6:1] >> [#6:4][#6:2](=[O:3])[#6:1]`
This works fine in m…
-
When I ran the code below(same as the demo in retrosynthesis tutorial)
```import torch
from torchdrug import data, datasets, utils
from torchdrug.utils import plot
from torchdrug import core, m…
-
https://arxiv.org/pdf/1708.04202.pdf
Monte Carlo Tree Search to discovery Synthetic Routes. Was published in Nature today.
We already have a start with MCTS class. This is a very interesting p…
-
Based on discussions from gitter https://gitter.im/usegalaxy-eu/Lobby @praveenkumarpgiindia
Does Galaxy have a tool to predict the synthetic reaction of drugs? Or to evaluate between different sy…