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stanstrup / PredRet

Shiny app for retention time prediction
GNU General Public License v2.0
9 stars 6 forks source link

Upload Data Error #78

Closed qaporter closed 5 years ago

qaporter commented 5 years ago

Upload Data Upload Data

Hi, I am trying to use to predret to predicted retention time, but I am having a problem uploading the data.

stanstrup commented 5 years ago

Thanks. Sorry for the long response time. It is vacation time here. The problem is that the pubchem API changed so predret cannot pull the structure. If instead you put in the inchi manually it should work. Same as https://github.com/stanstrup/PredRet/issues/72