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kmansouri / OPERA

Free and open-source application (command line and GUI) providing QSAR models predictions as well as applicability domain and accuracy assessment for physicochemical properties, environmental fate and toxicological endpoints. ==================>Download the latest compiled version from the "releases" tab and run the executable installer.
MIT License
98 stars 40 forks source link

Impossible use of OPERA CL in Red Hat #44

Closed silvioloz closed 7 months ago

silvioloz commented 7 months ago

Dear Kamel, Many thanks for provinding OPERA to all. I would be interested in using version 2.9 in command line on a Linux platform. I have already installed the software with a bit of difficulty but that's fine now (I suppose). While using command line "OPERA_CL mcr_directory -h" I have no problem and the help is written on the screen. But when I am trying to compute ADME properties on the Sample_50.sdf file I get the following messages:

Endpoints to be calculated: FUB, CLINT and CACO2

Initializing and loading models... Error using OPERA Default install folder was changed during installation. Update OPERA_installdir.txt file in /home/silvio/.mcrCache9.12/OPERA_1/..

As I didn't change anything during the installation process, I don't undertsand this message. Do you have any idea of what to do to deal with this problem? Many thanks for your help. Regards,

Silvio

silvioloz commented 7 months ago

Dear Kamel, After a reinstall, I finally found the file and after a modification of the OPERA insttalltion folder, it seems to be OK. Sorry for this issue. I close it by myself. Silvio