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When I was messing around with CHEMBL (#109) I realized that the `parse_mol()` file in utils.R isn't actually used internally anymore. Also, I realized that it doesn't seem to work with standard mol …
Aariq updated
2 years ago
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https://www.ebi.ac.uk/ols/ontologies/chebi/terms?iri=http%3A%2F%2Fpurl.obolibrary.org%2Fobo%2FCHEBI_146251
![image](https://user-images.githubusercontent.com/50745/138967251-b6262f0a-4998-4758-8460…
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**Describe the bug**
When loading a molecule from a standard inchi string, each atoms GetImplicitValence() is 0.
Loading the same molecule from smiles gives correct implicit valence.
**To Rep…
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Given the emphasis on rare diseases in Translator, and given that rare diseases often have a metabolic origin, and given that the bar for trying an off-label treatment for a pharmaceutical compound in…
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Not sure where to leave this so opened another issue:
Here is the code from InChI from the GitHub repository of Richard Apodaca (Metamolecular Inc. La Jolla, [https://metamolecular.com/](url)
ht…
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How to figure out the InChI string and InChI key?
- [PubChem](https://pubchem.ncbi.nlm.nih.gov/)
- [SigmaAldrich](https://www.sigmaaldrich.com/IN/en)
- Google
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Make sure molecular weight…
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I have successfully installed cartridge in PostgteSQL ( Bingo 1.9.1 in Windows).
For testing I have load sdf file as well as SMILES file into a table and create index on that table. Try substructur…
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I notice these tests failing, likely due to changes in handling text mining APIs (provenance situation c w/ edge attributes, pagination). I'll add more comments as I review...
see latest comments f…
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**Steps to Reproduce**
1. Launch Ketcher
2. Click Open
3. In the 'Input' field put the incorrect InChi string, for example:
1S/C9H14/c1-3-5-7-9-8-6-4-2/h3,5-9H,4H2,1-2H3/b5-3-,8-6+,9-7+ - start st…
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Currently, this `post_update_data` step fails with a MongoDB indexing error:
https://github.com/biothings/mychem.info/blob/1f1d79aec331c8bb65a6129d0c9c4e11220a7354/src/hub/dataload/sources/pubchem/…