bugBKChem - Bugs: bug #11892, mol exports use incorrect...

 
 

bug #11892: mol exports use incorrect coordinate system

Submitted by:  None
Submitted on:  Tue 08 Feb 2005 12:13:04 AM UTC  
 
Category: NoneSeverity: 3 - Normal
Item Group: NoneStatus: Fixed
Privacy: PublicAssigned to: Beda Kosata <beda>
Open/Closed: Closed

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Fri 17 Jun 2005 10:44:15 AM UTC, comment #2:

The fix will appear in 0.10.0 pre3 or 0.10.0 final.

Beda Kosata <beda>
Project AdministratorIn charge of this item.
Tue 08 Feb 2005 07:37:38 AM UTC, comment #1:

Hi,
thanks for the perfect bugreport.
I will certainly fix it in the next release.

Beda Kosata <beda>
Project AdministratorIn charge of this item.
Tue 08 Feb 2005 12:13:04 AM UTC, original submission:

Hi,

I'm using BKchem 0.8.1 on a Red Hat 7.3 system. I noticed that when I export 2D structures as mol files (MDL CTFile connection tables) that the absolute stereochemistry is reversed when I import the file into other software.

It looks like the file is fine with respect to the bond stereo data item. However, the atomic coordinates appear to use the Tkinter.Canvas axes, and not the CTFile format axes. Where the Canvas x axis increases to the east/right, and the y axis increases south/down, the CTFile format y axis increases north/up.

The attached mol file was drawn with BKchem 0.8.1, and it contains the alanine Chp 2 example from the Oct 2003 CTFile Formats document. The file was exported from File::Export::Molfile. A graph, with the proper axes, of the attached file will generate the incorrect enantiomer.

Thank you for your attention in this matter,
Shawn Watts

Anonymous

 

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Attached Files
file #2526:  untitled1.mol added by None (580B - application/octet-stream - alanine molfile export from BKchem 0.8.1)

 

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Follow 4 latest changes.

Date Changed By Updated Field Previous Value => Replaced By
Fri 17 Jun 2005 10:44:15 AM UTCbedaStatusNone=>Fixed
  Open/ClosedOpen=>Closed
Tue 08 Feb 2005 07:32:04 AM UTCbedaAssigned toNone=>beda
Tue 08 Feb 2005 12:13:04 AM UTCNoneAttached File-=>Added untitled1.mol, #2169

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