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Here are some suggestions from Robert to improve the descriptions of the API calls.
In general, all URL's in the titles should be renamed to URI.
Current Description (CD)
New Suggestion (NS)
1. Com…
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Running into the following inchi mismatch error between log file and geometry for the second time now. Note that the only difference between the inchi's is the final 3 in the string. Seems like they…
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I'm currently updating the mzTab output of AccurateMassSearch and will provide a test file to adapt SmallMoleculeMzTabReader in GKN. When I'm done I will add a link to the file here.
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I was thinking of building a file containing molecules and the associated biological data however I'm finding difficult to identify all the molecules that have been made on the project, whether there …
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Hi there,
I've been using SMILES to URL to find OPS compounds for SMILES given by a user. Now I have noticed that this method can fail to find a compound which really should be found (because it is a…
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Hi all, looking for some clarification/advice on InChi strings perhaps @murrayfold @cdsouthan or @madgpap could help but please chime in if you know.
I was just looking through the compound list as I'…
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What did I do when I came across this issue? - Task performed:
Similarity search (Tanimoto, threshold = 0.8, max hits = 200) with Christian’s PP Chemistry Structure Search component using the SMILES …
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e.g pasting the string "InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3" in the query box
The corresponding server side query does return results
http://apps.ideaconsult.net:8080/ambit2/query/compound/search/all?s…
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Add a tooltip to the query box.
"Enter any identifier (CAS, Name, EINECS) or SMILES or InChI. Toxtree will guess the input type automatically."
Will it be possible to avoid appending the underscore …
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We need to get the compound list into shape and all the relevant lab notebook posts linked up. Each unique compound in Series 3 needs an OSM number and needs a separate page in the Experimental Proced…