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Thank you for making the code public and helping with the target value scaling last time!
Looking at the source code I've now discovered that you are using the QM9 atom features as-is. However, you…
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Hi everyone,
I am Khanh Nguyen, I am a master student in Pharmaceutical Sciences and my supervisor is Dr. Thomas Velenosi. Our lab's research focuses on the study of metabolic biomarkers and lipid…
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Hi,
I have followed the instructions in README to compile and install `QuickVina2-GPU-2-1`.
But when I run the example, it returns:
```
###################################################…
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Thanks for your help with earlier issues. Thought I would mention that some complementary work is now published (disclaimer: our work):
> Baird, S. G.; Homer, E. R.; Fullwood, D. T.; Johnson, O. K. F…
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Assuming work is done on other codes, adding support for ORCA could be interesting.
The code is both fast, offers many good new methods that will be interesting (e.g. look at Paulechka and Kazakov …
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This feature is important for simulating electron avalanche breakdown. Should be rather straightforward to implement, as many open-source codes have this feature.
This issue serves as a "notebook" …
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Doesn't work properly on Ubuntu 22(Google Colab) :/.
I tested with 5.6.2 and 5.7.3 Swift versions.
P.S. Anyway Thx! for your project.
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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…
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**Problem Statement:** `Having a simple, no-nonsense queried database of antivirals that are BBB permeable or not? `
**Preliminary Approach:** @fwmeng88 's upcoming computational model to be applie…
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Some IDEs store settings in folders that are not automatically `.gitignore`'d here. The three IDEs I know of that computational chemistry-ish developers use are
* VS Code - `.vscode/`, handled in #…