Batch image and 3D generation

User ac094553e7

19-07-2013 13:43:27

Hello,


I have a question that I could not found in the FAQ, etc.....




I have several molecules (~1000) as individual 2D Mol-files (not
in a database) and I want to generate both, gif/png files with
predefined layout options (image size, bond and atom settings of
the structure, etc.), and 3D optimized structures saved again as
Mol-files.


This workflow should be performed automatically in a batch
process.




Unfortunately, I could not find any information how or with which
module I could do this.


Would you be so kind to tell me what is best for this task?


Thanks!

ChemAxon 5fc3e8d7d0

24-07-2013 16:37:41

 



Hi,


 


 


Use molconvert command line tool. 


 


Examples:


molconvert png molecule.mol -o image.png   (generate png image)


molconvert -3 mol molecule.mol -o molecule_3d.mol   (calculate 3D coordonates)


 


For detailed information see the following links:


http://www.chemaxon.com/marvin/help/applications/molconvert.html


http://www.chemaxon.com/marvin/help/formats/png-doc.html


http://www.chemaxon.com/marvin/help/sci/cleanoptions.html#3d


 


 


Best regards,


Laszlo