I'm trying to calculate molecular descriptors for molecules in a database. First I parse the sdf files, then pass them through a 3D-coordinate generator, and finally to a Descriptor engine. I am often getting errors along the lines of:
KEYError:Unknown distance key in pSet: O= ;Csp2 take default bon length:1.5 thrown by the 3D coordinates generator. Is this an error with the 3Dcoordinates generator, or does it mean there is something wrong with the input, ie the sdf files? ------------------------------------------------------------------------- This SF.net email is sponsored by: Microsoft Defy all challenges. Microsoft(R) Visual Studio 2008. http://clk.atdmt.com/MRT/go/vse0120000070mrt/direct/01/ _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
