On Wed, Sep 15, 2010 at 12:30 PM, Thomas G. Kristensen <[email protected]> wrote: > I'm trying to parse molecules with formal charges from a mol2 file, > but no matter what I try it seems the formal charges are ignored when > using the Mol2Reader. Inspecting the source code I discovered that mol > type, charge type and status bit lines are ignored. Does anybody know > why,
I guess it was never implemented... > and are there plans for adding the later? You can file a feature request... best to add an example file that we can use as test data, so LGPL licensed... a small demo file will do, so that we can write a unit test. With the test file, describe how you expect it to be available in the CDK data model... > Is there an alternative format which does support formal charge in the CDK? Chemical Markup Language, MDL V2000 molfiles, at least... Egon -- Dr E.L. Willighagen Post-doc @ Uppsala University (only until 2010-09-30) Proteochemometrics / Bioclipse Group of Prof. Jarl Wikberg 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 ------------------------------------------------------------------------------ Start uncovering the many advantages of virtual appliances and start using them to simplify application deployment and accelerate your shift to cloud computing. http://p.sf.net/sfu/novell-sfdev2dev _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
