conformer generation

User 17e8733fe2

07-12-2011 06:11:29

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?


ChemAxon afdac7b783

07-12-2011 11:47:11

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: />The available calculations are listed in the following page: />and a simple example is given for every calculation: e.g.: />
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.