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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
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Original Smiles in the output file are wrong #13

Closed QizhiSu closed 4 years ago

QizhiSu commented 4 years ago

Dear OPERA developer,

I am using OPERA 2.6 and I found that the Original Smiles in the output are wrong. I think they are Canonical_QSARr because they are exactly the same but different from my original Smiles. As some of my input were incompatible for the prediction, and the number of row in the results is different from that in my input file, the original Smiles is important to correlate my input and the results.

many thanks.

best regards, Sukis

kmansouri commented 4 years ago

Hi Sukis, Thanks for using OPERA! OPERA applies a QSAR-ready standardization process which results in QSAR-ready structures that are used for predictions. So if you prefer to use your original structures exactly as they are without any alteration, then you need to turn off the standardization tool. I hope this helps. If youd'd like me to take a look at your structures, please send them to me by email. Best!