User 5de07979e3
23-02-2016 13:00:10
I have problem to generate confomers in batch processing.
I set plugin.setTimelimit(5); to restrict the max. time for a molecule to generate up to 75 conformers (by setting plugin.setMaxNumberOfConformers(75);).
I only recieve 75 confomers or 0 conformers depending from (i guess) molecule complexity or something similar.
In cases I recieve 0 confomers I can get e.g. 10 conformers if I reduce plugin.setMaxNumberOfConformers(10);.
I think, if the timelimit is exceeded the plugin aborts and trashes all generated conformers. Is there a way of getting the conformers generated in the specified time if there are less then max conformers defined?