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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

Place an error flag in the csv when failing for one molecule instead of giving up everything? #25

Closed leoliu0 closed 2 years ago

leoliu0 commented 2 years ago

Thank you for the great tool!

I am using the parallel version. Just wondering if we can replace the current failing behaviour for one or more molecules. Instead of giving up and output nothing. Can we just output the rest of the results and place an error indicator in the output file?

kmansouri commented 2 years ago

The parallel version is different because it distributes different chunks to each processor. If one of them fails, reconstructing the chunks can result in errors. The regular version would give you an output even if one or multiple chemicals fail. I wouldn't recommend the parallel version unless your running more than 5-10k chemicals anyway.