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Where is the local QCArchive database stored
you can find the database in a path like
~/.qca/qcfractal/on the machine where you activated the server.
Why do I see stereochemistry issues in the initial step in the workflow?
All file reading and writing is done via the Open Force Field Toolkit, with many cheminformatics operations powered by RDKit. When we read in a molecule we check with RDKit if the molecule has any missing stereochemistry information or for other common formatting issues. We recommend using 3D SDF files where possible so that all stereochemistry is fully defined.
Missing molecules?
During In each stage of the workflow, things can go wrong involving undefined stereochemistry when a small fraction of molecules will encounter issues with the various programs in the pipeline. When this happens a warning is shown about , and the molecule is moved to an error directory to keep track ofsubdirectory of the output folder.
During the analysis, you may notice some molecules are missing or the number of conformers of the molecule is not as expected. During optimization, we sometimes see proton transfer and the resulting optimized geometry is actually a tautomer of the input. In this case, the optimization is excluded from the analysis. This should not affect the results.
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