-
Hi - thanks for the nicely packaged code. I've been running it on some internal data so can't share the inputs data. The code I'm running is
```
from molskill.scorer import MolSkillScorer
import …
-
Hi,
Could I check if the script for recreating the evaluation scores as reported in the paper on the Guacamol benchmark is available in this code base? Thanks.
-
**Is your feature request related to a problem? Please describe.**
I'm interested in changing something in Gromacs mdp generation and wish to test it with a simple system.
I bumped into the https://…
-
-
Dear authors,
I tried to train the model with default parameters on moses3.csv dataset, then generate with the trained model. However, the validity that I achieved is 0.868, which I think is much s…
-
Total error message:
```
Traceback (most recent call last):
File "/scratch/westgroup/mazeau/Cat/RMG-Py/rmg.py", line 173, in
main()
File "/scratch/westgroup/mazeau/Cat/RMG-Py/rmg.py", l…
-
Hello,
I run runBNG for your example and all dependence has been solved. But I did not get right result, the error as following.
Would you give me some suggestions?
Lwx
==================…
-
I'm getting this error when assigning partial charges using openeye's am1bccelf1 via the openff-toolkit:
```
def gen_charges(smc):
offmol = smc.to_openff()
offmol.assign_partial_charges(…
-
### Background
A biological pathway is a network consisting of interactions between biological molecules (e.g. proteins and chemicals) in a cell that lead to a certain product or a change. Research…
-
Hi~
I had been tried to use `saver.restore` to reload the model, but I do not know why I cannot reproduce the result of the training process. Could you provide the code as to how to reload the model…