Hi Adel, On Thu, Sep 30, 2010 at 4:23 PM, Adel Golovin <golo...@ebi.ac.uk> wrote: > Thank you for an excellent opensource chemical package. > However I write to report an issue :( > I have come across a problem with fingerprints. > The fingerprints depend on the order of atoms in the MDL file. > The example molecule is 1FH (kind of a heme) from PDB.
Just for completeness of the report... what CDK version are you using? 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 Cdk-user@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/cdk-user
