-
## Description
System is a box of 1000 hexadecanes.
```
from openforcefield.typing.engines.smirnoff import ForceField
from openforcefield.topology import Molecule, Topology
from simtk.openmm …
-
With more than 2 billion people on the Facebook app, we are in a unique position to support COVID-19 research. In partnership with Carnegie Mellon University (CMU) and University of Maryland (UMD), Fa…
-
For this query:
Match (a:`biolink:ChemicalEntity` {id:"PUBCHEM.COMPOUND:2083"})-[x]-(b:`biolink:Gene` {id:"NCBIGene:154"}) return *
There are two edges that I think should have been converted to …
-
Hello,
My team and I are interested in using your package to facilitate the generation of new molecules with potential to have a certain type of toxicity. In order to do that, we explored the ability…
-
-
Using backend: pytorch
0%| …
-
```
What steps will reproduce the problem?
1. the following model will produce the bug in 2.2.4-testing
begin seed species
S(a!0,b!1,c!2).A(b,s!0).B(a,s!1).C(c,s!2) 2
end seed species
begin reactio…
-
Hi,
I have a group of 16 compounds I am interested in performing some basic unbiased clustering analysis on to better understand if they sub-group in any stand-out way in terms of chemical or struc…
-
Unless I'm missing it I don't see anywhere a method for conditional generation. For my purposes it would be
1) load conditions in batches from a dataloader
2) assign each env to a condition
3) enco…
-
![pic2](https://user-images.githubusercontent.com/20452759/221375853-e5350a25-4b17-4b0d-…