Hej Ola, On Thu, Oct 20, 2011 at 1:15 PM, Ola Spjuth <[email protected]> wrote: > One thing I think could be improved in CDK is the handling/description of > post-processing after reading in chemical structures from different formats.
Understood. The problem is that formats not always have the same information, but I get your point. I have started a series with typical recipes for dealing with particular file formats, and started with MDL, umm, Symyx, ummm, Accelrys molfiles: http://chem-bla-ics.blogspot.com/2011/10/cdk-file-formats-1-mdl-molfiles-and.html > 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. Egon -- Dr E.L. Willighagen Postdoctoral Researcher Institutet för miljömedicin Karolinska Institutet (http://ki.se/imm) Homepage: http://egonw.github.com/ LinkedIn: http://se.linkedin.com/in/egonw Blog: http://chem-bla-ics.blogspot.com/ PubList: http://www.citeulike.org/user/egonw/tag/papers ------------------------------------------------------------------------------ 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@Ciosco 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
