-
In order to correctly execute the package, several requirements are needed.
The corresponding Conda environment containing all those requirements is created usign the **tidyscreen.yml** file present…
-
Lightly edited discussion, migrated from slack:
@avirshup:
> [...] we're trying to limit the scope to _3D geometry-based_ computational chemistry. So we'd like this file format to support MD, dockin…
-
Hello,
Is it possible to also upload the scripts you used to train this model?
Kind regards
-
### Version
1
### DataCap Applicant
Swift-scouts
### Project ID
1
### Data Owner Name
zinc15
### Data Owner Country/Region
Afghanistan
### Data Owner Industry
Life Science / Healthcare
##…
-
Running QCD on a neutral molecule with water and GFN-FF and ALPB:water seems to fail with the final lines of the output looking like:
```
Size E De Detot Density Eato…
-
```
Traceback (most recent call last):
File "/n/groups/marks/software/anaconda_o2/envs/evcouplings_backend_develop/lib/python3.5/site-packages/evcouplings/utils/pipeline.py", line 389, in execute_…
-
I propose that we add a new FEP (free energy perturbation) module, as `dc.fep`.
Introduction
------------
Free energy perturbation has become an increasingly powerful technique in modern drug di…
-
I am working on a molecular docking project that involves interaction with a 3D interface.
1. When a user uploads a complex file, I would like to automatically determine the center coordinates base…
-
Hello,
I'm encountering a CUDA Runtime Error when trying to run Uni-Dock on my system. The error message is as follows:
`Performing docking (random seed: 1521015319) ... CUDA error at /root/code…
-
## ❓ Questions & Help
dock.pose_generation.VinaPoseGenerator().generate_poses can't set seed