Meredith-Lab / volcalc

volcalc: Calculate Volatility of Chemical Compounds
https://meredith-lab.github.io/volcalc/
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WIP: detect and handle errors from OpenBabel via propOB #96

Closed Aariq closed 4 months ago

Aariq commented 7 months ago

Attempt at solving #56 by using callr to run propOB in an isolated R session where I can capture stderr. The downside is that it appears to be quite a bit slower, but it does appear to work. Still much to do:

Aariq commented 5 months ago

Decided it is likely better to check for the symptoms of invalid SDFs rather than to try to capture the errors. See discussion in #85. Will leave this open until we are sure that this alternative approach is better, then will close this PR.

Aariq commented 4 months ago

Closing this as it was superseded (mostly) by #104