-
Use the scripts for #1 to process the flav and isoflav nutrients and provide the following:
- the number of unique FDC nutrients and the table of these nutrients
- the number of unique FDC nutrien…
-
Use the scripts from #1 to get reactome pathway for FDC nutrients and provide the following:
- the number of unique FDC nutrients and the table of these nutrients
- the number of unique FDC nutrie…
-
Evaluate creating cross-references between GlyGen and Roshan’s covalently linked component (CLC) dataset.
- They would like to create cross references from saccharide components in their new CLC d…
-
E.g
cas_50-14-6_pubchem_prop
cas_140932-79-2_pubchem_prop
tttor updated
7 years ago
-
After spectral matching, in addition to the metadata coming from the spectral library only, one could add other metadata, such as the organisms the compound was already found in (based on the InChIKey…
-
Dear all,
I recently used this R library and I missed some data that maybe I'm not able to find.
1- Using the API Exposure, I do not find information about the mg/kg-day information which is inf…
-
InChIKEY is already exportable and I'm curious if the SMILES information for a compound could also be queried/exported in the MS/MS results. Retention time prediction software RETIP requires both InCh…
-
1 bl:Drug entity per chemical
Preferred identifier waterfall: ChEBI > PubChem compound
Build a lookup service?
Chris also proposes to use inchikey (we then might have multiple chebi per inchikey …
-
## Environment Information
Open Babel version: 2f34bda337d7ddefa8f2bebfc23931a63e45241f
Operating system and version: Debian 11.3
## Expected Behavior
When output format of `obabel` is `…
-
As suggested by Emma, check for not standard Inchi's:
```
#Find not standard inchi's + corresponding inchikey
SELECT DISTINCT ?item ?inchi ?inchikey
WHERE
{
?item wdt:P234 ?inchi.
FILTER…