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Sign upError in DTXSID mapping? #68
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That's my issue. I take care of it. |
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ChemConnector
commented
May 16, 2019
I hope @meier-rene can resolve the issue as it is not obvious at all to me how this would happen. We do have that DTXSID60861331 in our internal production but it is not yet public and certainly is not Acetamiprid. Rene, please let me know whether you can fix it . Thanks |
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I hope @meier-rene can find the cause but it's worrying that this exists but is not yet in production - it is going to get very confusing if we can access DTXSIDs that are not yet in production via the web services ... we will end up with broken links everywhere and no way to control it? |
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ChemConnector
commented
May 16, 2019
Yes, I am going to research whether or not the web service is poking back
into our development database rather than our production database. I was
not aware that it was and this is the first indication that it was. I was
just trying to check but one of the Apache security certificates expired
overnight and they are trying to fix it so I cannot do this until
everything is back up and running.
Tony Williams
Phone: +1 (919) 201-1516
Email: tony27587@gmail.com
Skype: tony27587
My Blog: www.chemconnector.com
Twitter: http://twitter.com/ChemConnector
…On Thu, May 16, 2019 at 8:06 AM Emma Schymanski ***@***.***> wrote:
I hope @meier-rene <https://github.com/meier-rene> can find the cause but
it's worrying that this exists but is not yet in production - it is going
to get very confusing if we can access DTXSIDs that are not yet in
production via the web services ... we will end up with broken links
everywhere and no way to control it?
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meier-rene
referenced this issue
May 16, 2019
Open
Add DTXSIDs to all MassBank records with InChIKey match #66
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Because the InChI key resolver at https://actorws.epa.gov is my only source for DTXSID I have to wait until this service is fixed. |
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ChemConnector
commented
May 16, 2019
Everything should be back up and running as of about 5pm Thursday. Please
let me know if it works for you...
Tony Williams
Phone: +1 (919) 201-1516
Email: tony27587@gmail.com
Skype: tony27587
My Blog: www.chemconnector.com
Twitter: http://twitter.com/ChemConnector
…On Thu, May 16, 2019 at 8:55 AM René Meier ***@***.***> wrote:
Because the InChI key resolver at https://actorws.epa.gov is my only
source for DTXSID I have to wait until this service is fixed.
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The service is back, thank you @ChemConnector. Unfortunately there waits some more work for you. The erroneous record https://massbank.eu/MassBank/RecordDisplay.jsp?id=MSJ01067 contains the InChI key WCXDHFDTOYPNIE-UHFFFAOYSA-N. If I put this in the resolver https://actorws.epa.gov/actorws/chemIdentifier/v01/resolve?identifier=WCXDHFDTOYPNIE-UHFFFAOYSA-N I get DTXSID60861331. This does not resolve to an valid substance https://comptox.epa.gov/dashboard/dsstoxdb/results?search=DTXSID60861331. Please have a look into this. |
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ChemConnector
commented
May 17, 2019
I am still researching but I think I know what it is and need to check out with the developer. One comment though is that Acetamiprid is explicit stereo (E-form) for the chemicals. See https://comptox.epa.gov/dashboard/dsstoxdb/results?search=DTXSID0034300 . I have confirmed this will multiple resources so you may wish to update your structure and associated InChIKey to WCXDHFDTOYPNIE-RIYZIHGNSA-N. This resolves correctly. https://actorws.epa.gov/actorws/chemIdentifier/v01/resolve?identifier=WCXDHFDTOYPNIE-RIYZIHGNSA-N This is NOT the cause of the error you are seeing for sure. If my hypothesis is correct it's the fact that one of the synonyms for this chemical https://comptox.epa.gov/dashboard/dsstoxdb/results?search=FAIL%20peptide in the synonym table is "FAIL" and I believe that the service is passing a FAIL message and then resolving to this chemical....it matches the IndigoInChIKey here https://actorws.epa.gov/actorws/chemIdentifier/v01/resolve?identifier=WCXDHFDTOYPNIE-UHFFFAOYSA-N. I am off to go prove it... |
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@meier-rene can you take care of updating the record, or should I add it to my list along with the CASMI and UFZ ones to resolve (hope to do this next week). Just let me know, thanks! |
meier-rene
pushed a commit
that referenced
this issue
May 17, 2019
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I changed the chemical information for all records of Acetamiprid. |
schymane commentedMay 16, 2019
•
edited
Bug report from external user:
Follow-up:
Indeed that DTXSID doesn't appear to exist in the public Dashboard, nor do I get a match for that InChIKey. If this is a name match, it's wrong ...
https://massbank.eu/MassBank/RecordDisplay.jsp?id=MSJ01067
https://comptox.epa.gov/dashboard/dsstoxdb/results?search=DTXSID60861331
https://comptox.epa.gov/dashboard/dsstoxdb/results?search=WCXDHFDTOYPNIE-UHFFFAOYSA-N
This is the correct match:
https://comptox.epa.gov/dashboard/dsstoxdb/results?search=DTXSID0034300
and is also found by name:
https://comptox.epa.gov/dashboard/dsstoxdb/results?search=Acetamiprid
Any ideas what went wrong here @meier-rene @ChemConnector ?
PubChem link looks fine
https://pubchem.ncbi.nlm.nih.gov/compound/213021