-
For example :
`HNBKFXBALXUFRY-YOGCQVOKSA-N,Cc1ccc2n1[C@@H]1[C@@H]3O[C@]([C@H](C)O)([C@H](O)C2)[C@H]1c1ccc(C)n1[C@@H]3C`
and
`HNBKFXBALXUFRY-NCVFPUPRSA-N,Cc1ccc2n1[C@@H]1[C@@H]3O[C@]([C@H](C…
-
Would it be possible to add "Standard InChI" and "Standard InChIKey" fields alongside the current "InChI" and "InChIKey" fields (or even replace them, as in PubChem), and make those fields searchable …
-
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…
-
See https://data.enanomapper.net/compound/145/conformer/264
![image](https://cloud.githubusercontent.com/assets/26721/17849921/44c87b1c-685b-11e6-88fb-5097399f4d43.png)
egonw updated
7 years ago
-
It appears the InChi key on CHEBI:58687 is wrong, and should be UNLBHPSIJQEMKR-UWJYYQICSA-L.
-
- [ ] Methods to be used for validation:
- CheckINCHIKey
- CheckINCHI
Not a part of milestone 1
---
- [ ] Manually check the validity of these InChi string and key via Pubchem
-
Until https://github.com/lotusnprod/lotus-search/commit/ffcd80bd3363568aa8d779f57fa878f835cb0251 we were using the original SMILES and not the standardized one. But descriptors, InChI(Keys), etc are g…
-
Not sure if this is an issue but just creating one to check later with @SteffenHeu
In BioTransformerTask.run there is a map of Smiles -> FeatureListRow to make the smiles unique.
`final Map un…
-
allowing content to be indexed, searched, and found
egonw updated
8 years ago
-
**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…