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Hi, thank you for your solid work.
I am reconstructing the code and find that function ```return_brics_res_structure``` does not works as my expectation.
For example, for the smiles 'NC(C(F)(F)F)(…
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Hi, I just found this modpack off of the newly updated page and really am vibing with it so far. One piece of feedback I will give, however, is to not use the chem-lib plates.
1. they're ugly. I'm…
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Good Evening, I was implementing the code below:
```
mol_list = [Chem.MolFromSmiles(x) for x in smile_list]
dicarbonyl = Chem.MolFromSmarts('*C(=O)C(=O)*')
match_list = [mol.GetSubstructMatch(dica…
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**Background**
- Unknown CHEMs are considered to be linkers, with unknown structures and unknown attachment points. Linker is a monomer used for interconnecting other sequences.
AP-attachment po…
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我用get_pocket.py生成的口袋信息只包含了底物与口袋的信息，但不包含它们的相互作用信息，当我分析从您的zenodo下载的口袋时，发现它们都包含相互作用信息。请问，不包含相互作用信息，作为输入，会影响最终的结果吗？
我用get_pocket.py生成的口袋是这样的
(, )
或者是这样的
(, , [], [])
下载的口袋是这样的
(, , [(5, 306), (24,…
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### Your name
crystal
### Your affiliation
huel
### What happened? What did you expect to happen?
```console
---> DATE: 2019/07/01 UTC: 00:00
HEMCO already called for this timestep.…
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### Your name
runbin
### Your affiliation
lanzhou university
### What happened? What did you expect to happen?
make: *** No rule to make target `install'. Stop.
![problem1](https://github.com/us…
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All,
I am wondering, at one point in my simulation, the run fails with a constantly decreasing dt (reaching a dt = 1e-25 or lower which is certainly a sign of instability in my solution - or in my …
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### Your name
Baihua Chen
### Your affiliation
Xiamen University
### Please provide a clear and concise description of your question or discussion topic.
Dear @yantosca
I used "git …
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### Your name
Zhongling Guo
### Your affiliation
Beijing Normal University
### What happened? What did you expect to happen?
Hi there, I was trying configuring build of Gcclassic-14.5.0 on a loca…