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StereoisomerSettings
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Bob

Joined: 15 Jun 2004
Posts: 2629

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Link to postPosted: Mon Jan 05, 2015 11:00 pmPost subject: StereoisomerSettings Reply with quote

Question about new StereoisomerSettings class. Many of the methods return a new StereoisomerSettings object. Is the original StereoisomerSettings object modified by the method as well? In other words, are these two statements equivalent?

settings.setProtectDoubleBondStereo(true);
settings = settings.setProtectDoubleBondStereo(true);
Norbert
ChemAxon personnel
Joined: 08 May 2013
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Link to postPosted: Tue Jan 06, 2015 2:33 pmPost subject: Reply with quote

Hi Bob,

 

I have moved the topic to the appropriate team. They will answer your question shortly.

 

Best regards,

Norbert

Daniel
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Joined: 22 Jan 2012
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Link to postPosted: Tue Jan 13, 2015 2:43 pmPost subject: Reply with quote

Dear Bob, 

Yes, the two methods are equivalent. See a typical usage example:

StereoisomerSettings settings = StereoisomerSettings.create()
.setMaxStereoisomerCount(10)
.setOutputIn3D(true);

Please note that this class is marked with @Beta annotation, so it can be changed or removed in the near future.

Best regards, 

Daniel

Bob

Joined: 15 Jun 2004
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Link to postPosted: Tue Jan 13, 2015 3:20 pmPost subject: Reply with quote

Thanks for your reply. Two suggestions:

  1. Update the API documentation to reflect what you have told me (original object is modified AND new object is returned -- or is it the original object that is returned?).
  2. I changed my code to use StereoisomerSettings and StereoisomerEnumeration because the method I formerly used, StereoisomerPlugin, was marked as deprecated. If StereoisomerSettings and StereoisomerEnumeration are beta and might be removed, then it seems inappropriate to mark StereoisomerPlugin as deprecated; and if StereoisomerPlugin is deprecated, it seems that we should be able to count on its replacement(s) being available going forward.
Daniel
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Joined: 22 Jan 2012
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Link to postPosted: Tue Jan 27, 2015 11:34 amPost subject: Reply with quote

Dear Bob, 

Thank you for your valuable suggestions. We will update the API ASAP.

Daniel

Daniel
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Joined: 22 Jan 2012
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Link to postPosted: Mon Jan 02, 2017 11:26 amPost subject: Reply with quote

Hi Bob, 

The API page has been updated according to your suggestions. 

Best regards, 

Daniel

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