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Hi, thanks for sharing this repo!
I have seen the code, but I still have questions about it. As shown in the attached below, the code defined is to bind Donor and Acceptor. In the code ,we need Acc…
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It seems like WoS recently changed their export format:
```
if has_item_per_line[heading]: # Iterable field with one item per line
~~~~~~~~~~~~~~~~~^^^^^^^^^
KeyError: 'Z8'
```
Bas…
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**Issue by [skim0119](https://github.com/skim0119)**
_Sunday Dec 12, 2021 at 19:05 GMT_
_Originally opened as https://github.com/GazzolaLab/elastica-python/issues/86_
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From @tp5uiuc
I'm por…
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Ontologies are not well behaved in populating the obo format 'namespace' tag with meaningful, concise values (important note: obo namespaces != owl/xml namespace. See obo specs).
We should ditch the …
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## Talk Title
UniProt, Rhea, Swiss-Lipids and HAMAP and from huge to tiny. Practical SPARQL in the life sciences
## Session Overview
[UniProt](https://sparql.uniprot.org/sparql) is the largest pu…
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**Describe the bug**
A clear and concise description of what the bug is.
Chemical formulae-related items written by `CifWriter` do not comply with the specification.
**To Reproduce**
Steps to …
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Is there a way to represent periodic systems? I searched the documentation but couldn't find anything. If not, is there interest in adding this?
It seems the minimum is to add a key "box_vectors…
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Hi,
This is an excellent job. I would like to apply it to my research. Could you please provide a detailed explanation of the purpose of each parameter in the config file used for sampling,[ sample…
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How about ECPs? AutoCAS does not seem to recognize them. Does it matter? Or should I erase the corresponding orbitals in the elements.py file?