Error: newProject()/Tp Screening unable to add parent suspect list

[PiaSchuenemann]

Hi,

I am trying to use your transformation product screening option. If i write a small parent suspect list manually the screening afterwards is working.

parents <- data.frame(name = c("6PPD"),
SMILES = c("CC(C)CC(C)NC1=CC=C(C=C1)NC2=CC=CC=C2"),
formula = c("C18H24N2"))

If I am trying to use the same information in a csv file and upload it in newProject()/TP SCreening/Parent suspect list I get an error:

failed to open/parse selected csv file

Does the csv file have to fulfill a certain format? I have tried various things and also exported my manually created table as a csv. But even this cannot be used via the newProject() function.

Thanks
Pia

[rickhelmus]

Hi Pia,

The CSV file should just follow the format as your data.frame example. Perhaps you could share the file? If you created the file with Excel, it sometimes makes a mess out of it ;-)

[PiaSchuenemann]

data_parents.csv

The csv file containts the same informations as the data.frame.

[rickhelmus]

Hi Pia,

The file seems to work fine for me. Which version of patRoon do you have installed?

[PiaSchuenemann]

Hi Rick,

I am working with patRoon 2.3.1.
You said the file is okay. Therefore I tested it on a different computer and it worked completly fine. We found out that it was a problem with the access permissions on my computer to certain directories. When the file is saved on the desktop, everything works. Also when R is run as administrator. We are currently fixing the problem.

Thank you for your quick reply.
Pia

[rickhelmus]

Hi Pia,

Good to hear you are progressing to find a solution. For now I will close this issue, but feel free to re-open if you think it's needed.

Thanks,
Rick