Closed Aariq closed 4 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.
Closing this as it was superseded (mostly) by #104
Attempt at solving #56 by using
callr
to runpropOB
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:get_fx_groups()
ob_err_pass
fromget_fx_groups()
(actually, maybe this argument shouldn't be part of safe_propOB() but rather higher up and have the effect of choosing betweenChemmineR::propOB()
andsafe_propOB()
. That way can use faster option when there aren't errors.)