Beginer using molconvert command-line program

User dc29f3beec

13-05-2011 19:07:43

Where are good resources/tutorials to learn about how to use a molconvert command-line program? I need to take a large library of small molecules (between 100 and 1000) in 2D and convert them to 3D, lowest energy conformation, and then save this 3D library as an .sdf or .mol


 


Thanks,


Graham

ChemAxon a3d59b832c

16-05-2011 08:48:46

Hi,


I have moved your question to the appropriate forum section.


My colleagues will answer soon.


 


(But the search box on chemaxon.com will surely give you a much faster help.


For example, check out the search result list for "molconvert":


http://www.chemaxon.com/search-results/?cx=017439134443581124394%3Avdi1muhnzng&cof=FORID%3A9&ie=UTF-8&q=molconvert&sa=#1768


 


and "lowest energy conformer":


http://www.chemaxon.com/search-results/?cx=017439134443581124394%3Avdi1muhnzng&cof=FORID%3A9&ie=UTF-8&q=lowest+energy+conformer&sa=#1768


)


 


Best Regards,,


Szabocs

ChemAxon 1b9e90b2e7

17-05-2011 07:37:50

Hi Graham,


you can convert 2d molecules to 3d from command line :


molconvert -3 sdf molecules_to_convert.smiles -o  molecules_in_3d.sdf


Hope this helps.


Adrian