-
We used an SoQt based viewer in our Qt5 application and now switched to Qt6. We noticed some strange issues with SoQt and switched to Quarter as our new viewer. With Quarter we do not see these proble…
-
Dear team,
Thank you very much for providing Open-ComBind as a command-line tool for docking pose selection. I have results from a previous docking job using GNINA with CNN-scoring. I have 10 prote…
-
hello:
I want to know this code in unimol_tools molecule property prediction `from unimol_tools import MolTrain, MolPredict
clf = MolTrain(task='classification',
data_type='mo…
-
A video tutorial on this process can be found here: https://www.youtube.com/watch?v=ZnXBa9RdliU
![Untitled video (2)](https://github.com/TomkUCL/SARS-CoV-2-Helicase-nsp13-Public-Antivirals-Virtual-…
-
For molecules with saturated ring systems (e.g. sugars) it can be useful to implement sampling of initial ring conformations, dock them separately and choose best output. This looks critically importa…
-
Light courier from OPLI Barnard's.
A bit larger than the Xylophis and the Pumpkinseed, smaller than the Sinonatrix.
14t capacity, good maneuvering, acceleration and deltaV (bettern than the Sino)
…
-
On WSL2 Debian, with Cuda 12.4 and Boost 1.84:
~/Vina-GPU-2.1/AutoDock-Vina-GPU-2.1$ make source
gcc -o AutoDock-Vina-GPU-2-1 -I/usr/local/boost_1_84_0 -I/usr/local/boost_1_84_0/boost -I/home/shi…
-
Version: 177
Branch: docking
Back-ends: imgui_impl_opengl3.cpp + imgui_impl_glfw.cpp
Compiler: VS2019 (Community)
Operating System: Windows 10 (version 2004)
**My Issue/Question:**
I have…
-
Dear developers.
I have a Windows 11 ASUS TUF machine with 2 GPUs . There is NVIDIA GTX1650 and CUDA 12.0 installed on it. I have installed WSL2 to work in the linux environment. I compiled the Auto…
-
Hello!
Sorry in advance if this is not the right place for this type of issue. Do you know why pymol a failed to start?
Thank you in advance!
PyMOL failed to start, dumping diagnostics...
pymol-…