Thanks for the lightening fast response Stiefl. This community is really
helpful (and patient).
Yes sure, that is a valid workaround.
But then I will have to add the "if not clean_mol.GetNumAtoms():"
before/after replacing/editing molecule parts, after reading molecules,
before writing them etc. i.e. I'd need this statement in a lot of places.
This is why I asked if it should be considered a valid molecule - because
if these moves in SanitizeMol I wouldn't need any of that e.g. I can assume
that the molecule I have in hand, is valid and if I still wanted these
molecules (for some not so clear reason) I could just switch of
sanitization off, on the methods that allow it.
Just asking, there is probably some good design decision for this which I
am missing... (hence the question)
-
Jean-Paul Ebejer
Early Stage Researcher
On 30 January 2012 12:15, Stiefl, Nikolaus <[email protected]>wrote:
> not clean_mol.GetNumAtoms():
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