On Thu, Oct 20, 2011 at 11:08 AM, Egon Willighagen <[email protected]> wrote:
>> One way would be to device what steps need to be taken in CDK depending on >> choice of input format, but an even better way would be to have a method >> standardize(IAtomContainer) that would, regardless of previous file >> reading/formats, result in the same chemical representation with atom types >> and aromaticity detected etc. > > OK, yes, that might be useful. There is a cdk.normalize package, which > would probably be the best place for such code. I second the idea of a standardizer. Didn't Stefan have some form of this? -- Rajarshi Guha NIH Chemical Genomics Center ------------------------------------------------------------------------------ The demand for IT networking professionals continues to grow, and the demand for specialized networking skills is growing even more rapidly. Take a complimentary Learning@Cisco Self-Assessment and learn about Cisco certifications, training, and career opportunities. http://p.sf.net/sfu/cisco-dev2dev _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
