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### Is your feature request related to a problem? Please describe.
While working with ersilia, and building models, I felt a need to have a bit more detailed explanation about QSAR modeling and QSAR …
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I installed all the Dependencies following the README.md, without CAFFE. When I tried to run the train.py, I found there was also a dependence on Caffe. So I tried to install Caffe in the environment,…
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**Describe the bug**
moldraw2DTest1 fails when building on aarch64 Raspberry Pi OS.
**To Reproduce**
Hi,
I am trying to build the 2022_09_3 RDKit release on aarch64 (Raspberry Pi OS 64 bit,…
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I've set up GCHP version 13.3.4 on the University College London (UCL) computational cluster Myriad. The model builds and compiles (with many warning messages that according to other GitHub posts and/…
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For the case
-res ne256pg2_ne256pg2 -compset F-EAMv1-AQP1
(actually created with ne30pg2, then modified to get ne256pg2, as per instructions from @mt5555 ) on Cori-KNL using a 32768x4 PE l…
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**Describe the bug**
I noticed this while putting a tutorial notebook together.
Here's some code:
```
d2d = Draw.MolDraw2DSVG(250,200)
c1 = (.3,.3,1)
d2d.DrawMolecule(m,highlightAtoms=[0,1,2],…
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Hi, what can I do to debug?
![reply30](https://user-images.githubusercontent.com/114136385/192101914-20f7239d-8689-49b3-9667-ecd25ffcf550.png)
![reply31](https://user-images.githubusercontent.co…
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DFTB can undermine alpha, beta and gamma significanlty , which may cause large discrepancies when compared with experimental data or results from other methods in GAMESS.
Very Best Regards!
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Somone managed to run it on a M1 MBP with Big Sur?
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## Description
Hi, I am following the timing interpretation posted at #194, but still have difficulties in understanding the time spent for `Run Exclusive` (`16715.908` here) and estimating the time …