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https://academic.oup.com/bioinformatics/advance-article-abstract/doi/10.1093/bioinformatics/btaa973/5988483
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I just tried to get v1.07 working within the RDKit and immediately ran into the problem that our tests which attempt to use the InChI code from multiple threads simultaneously now fail.
The failur…
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**Is your feature request related to a problem? Please describe.**
It seems that it is not possible to obtain an InChI Key from a molecule with the same options as in Python.
**Describe the soluti…
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Shall /SAMPLE/ENVIRONMENT be part of /SAMPLE or rather reference specific environments from /INSTRUMENT/ENVIRONMENT?
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The CHEMBL curie [CHEMBL.COMPOUND:CHEMBL3545252](https://www.ebi.ac.uk/chembl/compound_report_card/CHEMBL3545252/) gets mapped to [PUBCHEM.COMPOUND:148123](https://pubchem.ncbi.nlm.nih.gov/compound/Do…
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Hi @meowcat @meier-rene (CC @anjuraj15 and @PaulThiessen)
We had a bizarre case of existing (3 year old) ENTACT records fail validation when we updated only unrelated (textual) information. Turns o…
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I wonder if there is already a way to create a reaction InChI or am I just not finding it.
Or is it planned to integrate this in future, since RInChI is part of the JNA InChI?
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When generating an InChI key for a molecule with incomplete valence (e.g., CH3 radical), `openbabel` always generates the InChI key corresponding to the molecule with additional hydrogens, even with t…
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## Allow submissions as
- [x] SMILES
- [x] InChI
- [ ] InChI key
## Handle stereochemistry and structures
- [ ] Strip stereochemistry before matching
- [ ] Clean up the structure by RDkit / Ch…
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## Metabolite matching
I just had an idea for a routine to merge the different levels of information we have in the metabolite matching procedure. It is not completely thought through, but provides…