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ConformerPlugin: generating less than max defined conformers
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kai

Joined: 05 Sep 2011
Posts: 1

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Link to postPosted: Tue Feb 23, 2016 2:00 pmPost subject: ConformerPlugin: generating less than max defined conformers Reply with quote

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?

Daniel
ChemAxon personnel
Joined: 22 Jan 2012
Posts: 315

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Link to postPosted: Tue Mar 01, 2016 1:10 pmPost subject: Reply with quote

Hi, 

Thank you for letting us know about this issue. We acknowledge that our conformer generator does not work correctly, as it doesn't save the generated conformers if the timelimit expires. We've put this issue in our backlog, as we will provide a fix for it ASAP.

Best regards, 

Daniel

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