Friday, January 14, 2011

GUI for Descriptor Calculation from USER INPUT SMILES

This Program takes a Smiles string as input and generates corresponding Descriptor Specification and Descriptor Value. It uses cdk1.3.7.jar and cdk-jchempaint-8.jar.

Screeen Shot of the above program

Monday, January 3, 2011

cdk varying out puts

started using cdk for descriptor calculations ,here is the code

While i run this as a standalone program or thro netbeans in a linux machine i get the o/p for bcut descriptor.when on windows thro netbeans 6.8 the complete o/p is generated ..any suggestions???