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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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CDK Exception #21

Closed cjhousand closed 3 years ago

cjhousand commented 3 years ago

The following exception is thrown when processing the attached SDF file. Using CL version of OPERA. All outputs are enabled.

Note: file extension changed from .sdf to .txt because GitHub wouldn't let me upload the SDF file for some reason.

=============== Exceptions =============== 441326609 lengthOverBreadth org.openscience.cdk.exception.CDKException: Error in center of mass calculation, has exact mass been set on all atoms?

ARV-471.txt

kmansouri commented 3 years ago

That is simply because the ID of your molecule is numeric. The descriptor calculator was "confused" when assigning the descriptors to a numeric value. Try adding a letter to the name/ID of the molecule and it should work. Let me know if it doesn't. Also, v 2.7 is out. Thanks!