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Metabolites in BiGG, where available, are annotated with InChI Keys. That is super useful. Unfortunately, the keyword does not follow the Identifiers.org standard. It describes the namespace/collectio…
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This paper come from David Lowe, who works for Ian Bruno at the CCDC. The inconsistency relates to the complexity of the scheme for deciding whether to express charges by adding charge or by adding pr…
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Is there a way to retrieve the PubChem id from the ChemblApi Drug-Request. To be precise: does the data contain the id?
If not: is there any other way to retrieve this information via the API?
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## Environment Information
Open Babel version: 2f34bda337d7ddefa8f2bebfc23931a63e45241f
Operating system and version: Debian 11.3
## Expected Behavior
When output format of `obabel` is `…
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This issue is posted based on a request to the submitter (Stuart Chalk) from the BIPM. The BIPM's use case is to unambiguously identify isotopes of atoms that are used in the definition of standards …
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Many formats (SMI/InChI/SDF/Mol2/CML/HIN/XYZ[non-standard extention]) only support the storage of integer isotopes. This is a reminder to add support for storing these isotopes in these formats.
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**Describe the bug**
For molecules with sulfur with valence 4 and 6, valence is reduced to 2 when computing an InChI and hydrogens are lost. I looked through the InChI Standard Valences, and I don'…
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The following code is indented like this. I think the first line should not be indented. Is it a bug? Thanks
```
. as $all
| (.molecules | .[] | [.molecule_structures.standard_inchi_key, .molecu…
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For records with very long InChI codes, the importer doesn't fail gracefully. No validation problems are encountered, but the import crashes while trying to write the InChI code to the DB. As a result…
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Anytime we want to change the version, we need to change it in many places (aka https://en.wikipedia.org/wiki/Shotgun_surgery), e.g., https://github.com/IUPAC-InChI/InChI_Dev/commit/87e5b133d68a7a58cb…