Conformer option in marvin Sketch

Hi,


I got the conformers of the molecule in marvin sketch, but i need to save that different conformers . but in that there is no option to save this files. so can you help me to solve this.





Regards,


Jiji

I do not understand your problem.


After you submit conformer calculation in MarvinSketch or in MarvinView, the calculated conformers will display in a separate window (titled "Conformers"). You can find Save options ("Save As..." and "Save Selection") in the "File" menu on the menu bar of the Conformers window.


Probably, you use a very old Marvin where this feature was not available. I suggest to try the latest one.

Conformers can be generated also from command line, using our cxcalc command line tool.





Examples:





This call generates - max. 100 (default) - conformers of the molecule, stored in file "test.mol":

Code:

cxcalc conformers test.mol

To save the conformers to a file, named "conformers.sdf" use this call:

Code:

cxcalc -o conformers.sdf conformers test.mol

See:


help on cxcalc


command line options of conformer calculation





Best regards,


Zsolt