Add hydrogens and 3D clean SDF files with cxcalc

Hi,

I have an sdf file with no H atoms and 2D structures. I would like to know if I can generate from it a new sdf file with 3D and hydrogenized structures by using cxcalc.

Thanks,
Gonzalo

Hi,

Yes, you can.

cxcalc -o propane3D.sdf lowestenergyconformer propane.sdf -f sdf

The input and output file is attached.

Zsolt