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The /structure API call with the example SMILES and InChI returns a 0 response. (Dev and 2.0)
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See comments on #8
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Import open data from Massbank (https://github.com/MassBank/MassBank-data).
Seems the data is in nicely structured txt files, so import *should* be straight forward.
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- [x] Collect and classify in this directory existing correspondence tables
- [ ] #1 Establish and document RDF vocabulary
- [x] Upload the CSV tables from Google Drive
- [x] Exiobase to [US EPA e…
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as discussed with ian. Use identifiers.org patterns to provide links to external HTML pages to provide a panel of "external database links" on protein and compound pages
i would rank this fairly high…
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Hi! Thanks for this awesome library it's super helpful.
I'm running into an issue where the Pharmacophore fingerprint is failing for this smiles:
https://www.chemspider.com/Chemical-Structure.1…
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For OPS430205 there are multiple properties calculated.
RSC properties could be broken for ANY molecule that is analyzed from more than one dataset
CHEBI/PROPERTIES_CHEBI20151104.ttl
File also http:…
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I tried to do this today, expecting something with densities:
```
> 3.7 billion l * water -> ton
Conformance error: 7256921/200000, approx. 36.28460 giganewton (force) != 45359237/50000, approx. 907.…
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Two compounds have been assigned the code OSM-S-220.
http://malaria.ourexperiment.org/osm_procedures/9966/Preparation_of_OSMS220.html
http://malaria.ourexperiment.org/osm_procedures/10006/Preparatio…
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Hi @korseby,
There were some default weights given in the Galaxy tool development for the scoring approaches used for FragmenterScore, OfflineMetFusionScore and SuspectListScore.
These were orig…