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I think I am running out of memory even with 392GB for running standard pipeline for molecules size of ribociclib (62 atoms). The input for python poltype.py is:
```
structure=ribociclib.sdf
scrat…
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### 路由地址
```routes
/acs/journal/:id
```
### 完整路由地址
```fullroutes
/acs/journal/accacs
/acs/journal/jacsat
```
### 相关文档
https://docs.rsshub.app/journal.html#american-chemistry-so…
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Actually draw the curve here
https://github.com/AcylSilane/hydridic_blender/blob/490ec67b830015c0ec4e5aa90994caeec7391723/utils/bond.py#L130
```python
"""
Bond class, manages the connections betwee…
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Carsten could provide datasets which have DOIs in it and these should be available also in the LDM instance.
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We should start considering what features we want to include in the next release after 7.6 (whatever we end up calling it). Here's my first pass at reviewing open feature requests. To start with, he…
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We have this approach called [Alchemical Transfer](https://arxiv.org/abs/2101.07894) for alchemical calculations based on displacing molecules around. It is implemented in the [SDM 2 plugin](https://g…
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(This is related to #726, but different enough to warrant a new issue.)
@rafwiewiora in our lab has been working on ways to deal with the Zn2+ ions [found in ~10% of all PDB structures](http://dx.doi…
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I am still not very happy about the efficiency. By running the tests on molecular_3D. It takes a lot of time for some space groups. We need to figure out which parts of the code need to be optimized.
…
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I have a TSV file training_abstracts.tsv when I use the function:
‘def test1():
with open('F:\\small paper\\ner\\data_file\\training_abstracts.tsv', 'r', encoding='utf-8') as f1:
line =…
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The FMO method in GAMESS supports having EFP fragments mixed with regular FMO fragments. I propose to make the following options to allow for such an input file to be generated directly from FragIt:
-…