Re: [Cdk-user] puzzles about how to compare two molecules to check whether they are the same in cdk

Hi, The CDK has always been intended as a toolbox (Lego like) rather than an application. There are a couple of reasons for this but primarily there isn't always a single or best way to accomplish a particular task. If you would like such functionality I believe workflow tools (Knime-CDK) offer a

[Cdk-user] Fragment smiles in a molecule

Is there a way to represent and read the fragments inside a molecule? Will Smarts Query tool be able to take these fragments to perform matching? Thanks in advance. -- Don't Limit Your Business. Reach for the Cloud.

Re: [Cdk-user] puzzles about how to compare two molecules to check whether they are the same in cdk

The compare means to tell if two molecules are equal. Suppose I have a molecule B, which is generated by molecule A during a reaction: A - B, and I get a molecule C, which is also generated by molecule A during a reaction: A-C. I want to tell whether B and C are the same. Usually we can visualize