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```Python
def test_1toManyMatchingOnInchi(self):
metaboliteA: MeMoMetabolite = MeMoMetabolite()
metaboliteB: MeMoMetabolite = MeMoMetabolite()
metaboliteA.set_id("A")
metaboliteB.…
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Hi @lpatiny . What we'd love to do is this:
1) Post data about a chemical reaction we've done to a public folder. This would include everything your ELN would need to show the reaction in question (g…
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This issue is intended to discuss and collect how we can transition to the novel ID data structure.
Eventually, we will have some replacement for the quant. data structures as well but it is unrealis…
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As shown in this example:
https://mychem.info/v1/query?q=bromazin&fields=pharmgkb
* **generic_names** & **trade_names** fields should be a list
* **dosing_guideline**: check if it can be a …
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### Steps to reproduce the issue
```console
$ spack install openbabel
...
```
### Error message
Error message
$ spack install openbabel
[+] /opt/ohpc/pub/spack/opt/spack/linux-rock…
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We discussed this manuscript https://openreview.net/forum?id=S1gBgnR9Y7
Their setting is to use 1/3 of the images in the Cell Painting dataset that area also present in CHEMBL to predict 209 CHEMBL…
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Steps to reproduce:
1. Request /v2/indigo/convert with the following options:
options: {smart-layout: true, ignore-stereochemistry-errors: true, mass-skip-error-on-pseudoatoms: false,…}
output_fo…
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REFPROP uses a unique identifier for pure fluids that is based upon the InChI key, which is itself a hash of the InChI string. Much more information on these things on the wikipedia page: https://en.…
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Hi,
we get a not so informative error message when passing crap into `get.inchi()`
```
> get.inchi("x")
Error in .jcall("org/guha/rcdk/util/Misc", "S", "getInChi", molecule, :
method getInChi…
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The ICAT model has [SampleType](https://repo.icatproject.org/site/icat/server/4.10.0/schema.html#SampleType) but, as discussed in the ICAT collaboration meeting on 2nd July 2020, some changes are need…