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Bug with Calculations >> 3D Alignment
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Lauren

Joined: 15 Jul 2009
Posts: 11

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Link to postPosted: Thu Oct 29, 2015 8:05 pmPost subject: Bug with Calculations >> 3D Alignment Reply with quote

I have encountered a recent bug with the 3D Alignment tool; it used to be that I could keep the 3D conformation of one of the two molecules rigid by selecting it prior to the overlay. Recently when I try to run an alignment of two molecules with only one being selected, I get the following error:

"At least two molecules are required to align."

 

The alignment proceeds as usual when neither molecule is selected, and also when both molecules are selected, but the error appears whenever one is selected and the other is not.

Daniel
ChemAxon personnel
Joined: 22 Jan 2012
Posts: 315

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Link to postPosted: Mon Nov 02, 2015 3:42 pmPost subject: Reply with quote

Hi, 

Thank you for sending us this issue. It is indeed a bug due to a new calculation feature we have recently introduced in Marvin. We will fix this issue soon. We will notify you when the fix is ready.

Best regards, 

Daniel

Daniel
ChemAxon personnel
Joined: 22 Jan 2012
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Link to postPosted: Thu Nov 05, 2015 11:01 amPost subject: Reply with quote

Hi, 

This bug has been fixed. The fix will be available in the next week's release.

Best regards, 

Daniel

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