On 8/28/2020 12:30 AM, Paul Emsley wrote:
Isn't this the soft of undefined behaviour that one would expect when
accessing deleted memory? Try adding some code between the deletion of
mol and the access of atom that allocates and deallocs some memory for a
second or so.
Anyway, I wouldn't try to "out-clever" the RDKit by deleting molecules
"by hand."
Like I said before, in principle it's only an issue if your program is
running forever and keeps creating new ROMols without ever deleting the
old ones: then you have a "memory leak" and will eventually run out of
memory.
If your code runs to a stop you normally needn't worry about this.
One of the caveats is GUI enviroments where the program is "running" as
long as its window is around: users who tend to keep bazillion windows
open forever may run into OOM problems.
Dima
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