conformer generation

Dear chemaxon,

I am using conformers icon in marvin sketch for generating conformers. But now our team want to create conformers by thousonds of molecules. how can we do it?

best,

MarvinBeans package contains cxcalx command line program that performs chemical calculations using calculator plugins. The calculations can be performed in single or batch mode.

You can read its documentation here: http://www.chemaxon.com/marvin/help/applications/calc.html />The available calculations are listed in the following page: http://www.chemaxon.com/marvin/help/applications/cxcalc-calculations.html />and a simple example is given for every calculation: e.g.: http://www.chemaxon.com/marvin/help/applications/cxcalc-calculations.html#conformers />
For example, if you have an sdf file which contains thousands of molecules and want to calculate the conformers of them, you can run the following command on a command prompt.

C:\>cxcalc -o conformertest.sdf conformers inputmols.sdf

It will result in an output file , conformertest.sdf ,  which contains the conformers of your input molecules - stored in inputmols.sdf.

If you have any further question, please do not hesitate to contact us.

 

Regards,

Viktoria