opentox/toxcreate — Issue #60: unclear help/support for creating models from SD files
Author: helma
Created: 2012-02-06 18:08:24+00:00
State: open

Hi Christoph and others,

I was trying to build a model with the http://www.toxcreate.net/ sevice, and created a SD file according to http://www.toxcreate.net/help, looking like:

14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
M END
>
563.6

$$$$

But it is unclear how to inform the system of the activity point to use... "Boiling Point" was not automatically picked up, and the system reported me to "Please upload a Excel or CSV file and select an endpoint or select an AMBIT dataset." instead.

When I select boiling point from the "Select endpoint" button, I am not sure it uses my boiling point data at all...

The values for the first two molecules in my data set seem OK, but it is not clear to me if that is just chance...

BTW, when selecting BP from the drop down list behind that button starts a regression model building, but it ended up not predicting anything:

http://webservices.in-silico.ch/validation/report/crossvalidation/30