Re: [Cdk-user] CML and bond orders

2007-04-28 Thread Nina Jeliazkova
Christoph Steinbeck <[EMAIL PROTECTED]> wrote: > I wonder if we should simply write the original bond orders to CML > instead of aromatic ones. > Not sure how this is handled anyway? Does the CML written by this test > have both (aromaticity flag as well as bond orders?) Did not have time > to r

Re: [Cdk-user] CML and bond orders

2007-04-28 Thread Christoph Steinbeck
I wonder if we should simply write the original bond orders to CML instead of aromatic ones. Not sure how this is handled anyway? Does the CML written by this test have both (aromaticity flag as well as bond orders?) Did not have time to run it. Cheers, Chris Egon Willighagen wrote: > On Friday

Re: [Cdk-user] CML and bond orders

2007-04-28 Thread Nina Jeliazkova
Egon, Many thanks! Egon Willighagen <[EMAIL PROTECTED]> wrote: > On Friday 27 April 2007, Nina Jeliazkova wrote: > > Here is the story. > > 1) Create (somehow) a structure as IMolecule (e.g. benzene with > > alternating single/double bonds) > > 2) Run HueckelAromaticityDetector to perceive aro

Re: [Cdk-user] CML and bond orders

2007-04-28 Thread Egon Willighagen
On Friday 27 April 2007, Nina Jeliazkova wrote: > Here is the story. > 1) Create (somehow) a structure as IMolecule (e.g. benzene with > alternating single/double bonds) > 2) Run HueckelAromaticityDetector to perceive aromaticity > 3) Write the structure into CML > 4) Read the structure back from