cxcalc majortautomer to SDF loose 3D coords

User ed2648af66

10-03-2011 09:15:22


When I generate the major tautomeric form for a molecule, with a 3D SDF input, cxcalc builds a new SDF for the output and erase the 3D coords.
Is it a bug or did I forget something? When your work is based on PDB structures, it's very confusing to loose the 3D information.

~/ChemAxon/MarvinBeans/bin/cxcalc majortautomer -H 7.4 009_standardized.sdf -f sdf > 009_std_majortauto.sdf

Any idea?

ChemAxon e08c317633

10-03-2011 09:31:13


Tautomerization Plugin does not handle 3D coordinates. It generates 2D output from 3D molecules.