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**NOTE: These are abstractions of terms I think should be added, not absolutes. The details of these implementations, especially naming, are definitely up for debate, please give feedback!**
Compou…
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I think we should use LinkML: https://linkml.io/linkml/intro/overview.html#a-bridge-between-frameworks
This is can be used to collected arguments in favor and against.
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### Description of the issue:
As we know, SMILES provides a standardized way to encode the 2D structure of chemical compounds like metabolites in a simple text format. This allows for easier storage,…
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Similar to the ISBN (books) and ISSN (periodicals) the music industry has some developed ontologies not listed.
https://schema.org/identifier
**Example of declared sub-property isbn**
~~~~
{
…
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`C[n]1c(=O)ccc2cc(ccc12)Nc1[n]c([n]cc1Cl)N1C[C@H](C)C[C@H](C)C1`
`CN1C(=O)C=CC2=CC(=CC=C12)NC1=NC(=NC=C1Cl)N1C[C@H](C)C[C@H](C)C1`
inchi key `MYXSMUMMYLUNSW-OKILXGFUSA-N`
Depending on which SMILE…
twall updated
2 years ago
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This is because stage.2.dataimport downloaded an empty Components-inchi file. I fixed this by copying in the Components-inchi file from 2018 week 4 and rerunning on both staging and production. The or…
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```
I've written a little comparison script:
from cinfony import cdk, rdk, obabel, webel
for mod in cdk, rdk, obabel, webel:
print mod.__name__
print repr(mod.readstring('smi','CCC'…
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I am working from the InChI Web Demo (https://iupac-inchi.github.io/InChI-Web-Demo/), and I originally found this issue when creating InChI using rdkit in Python, and the same occurs when I try to gen…
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Hello from Jmol! And Happy New Year 2023
More of a comment than an issue. In integrating JME into Jmol and Jmol-SwingJS yesterday, I also brought in OpenChemLib. It's the first I have looked at it,…
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Would be nice to be able to directly add oclCode in JSME