On Thu, Sep 1, 2016 at 1:01 AM, Bennion, Brian <[email protected]> wrote:
> > On one compute node with one thread, two reagents are combined in a > synthesis function and then the tertNitrogenProt function is called and the > current molecule is passed through to be searched for the tertiary nitrogen > and protonated if found. > > What I am not clear on, is whether the properties are passed properly from > the synthesis function to the tertNitrogenProt function. > Yeah, given that the function works correctly when it's called on its own, I think the problem is likely to be in the way it's being called. > Question, what are the outputs of UpdatePropertyCache()? When I test for > output, only the word _none_ is printed. I don't know if that means there > were no properties present, or they did not need to be updated. > UpdatePropertyCache() doesn't return a value, that's why you're seeing None. The method just causes the implicit properties on each of the molecule's atoms to be re-computed, but it doesn't return anything. -greg
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