Thanks for the fast reply. My mistake. I think in 1.0.4 the SDFWriter
class was not there :) but is in 1.2.0. So i have looked through the
SDFWriter class and the first two points from my mail can be ignored.
But then is the point open which concerns the atom IDs. This problem
depends on the MDLWriter class.
Egon Willighagen schrieb:
On Wed, Apr 8, 2009 at 7:41 PM, Andreas Truszkowski <email@example.com> wrote:
i have made several changes to the MDLWriter class. My question is, is it
possible to implement them into the CDK. The revised file is appended to
this mail. But first let me explain the changes.
This very much sounds like the SDFWriter... the MDLWriter only saves
MDL molfiles, the SDFWriter is for MDL SD files... Can you compare
your code with that class as I think your list includes some features
that may not be available from the SDFWriter at this moment?