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Hi,
2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid, the stereochemistry of the 2-amino group is different between this compound and the x-ref'ed KEGG compound C16850.
Which compound is correct?
…
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RDKit allows ring closures after a branch, like:
```
>>> Chem.CanonSmiles("C(I)1.N1")
'NCI'
```
This is not a Daylight SMILES, I think, because theory.smiles.html says "The [ring] bonds are numbered…
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From marek@genome.stanford.edu
The term L-arogenic acid is duplicated with two IDs:
[Term]
id: CHEBI:21239
name: L-arogenic acid
is_a: CHEBI:25359
[Term]
id: CHEBI:17530
name: L-arogenic acid
alt_i…
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Hi,
17α-(N-acetyl-D-glucosaminyl)estradiol 3-glucosiduronate, the structure shows N-acetyl-alpha-D-glucosaminyl.
Please update the name accordingly.
/Kristian
Reported by: axelsen
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Sometimes the lack of stereochemistry being displayed in a ChEMBL structure will lead to a ridulous ChEMBL Name being generated and also make it impossible for the entry to be automatically merged wit…
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170258 + 170647. These have differing E,Z stereochemistry in their side-chains but have been merged.
Reported by: mennis
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The structure displayed for CHEBI:18040 is
inconsistent with that displayed in the associated
KEGG:C01211 entry, and with that displayed in the
ChemIDPlus entry for CAS-RN 1190-94-9.
Reported by: …
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I've run into a curious problem when using certain SMARTS patterns to run reactions on compounds. Certain compounds with chiral flags trigger an invariant violation when run but the same compound with…
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SMILES Strings with explicit hydrogens present and double bond geometry specified lose the double bond geometry when importing to RDKit ROMol object with default sanitization.
e.g. If we use, where w…
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When I run the `run_kinase_inhibitors()` test from `perses.tests.testsystems`, I see errors like:
```
================================================================================
SAMS sampler ite…