This might be the case, I'll check this tomorrow. Thanks, Adel.
Rajarshi Guha wrote: > Did you perform explicit aromaticity detection and atom typing (I > don't recall whether the MDLReader does this by default) > > On Thu, Sep 30, 2010 at 10:23 AM, Adel Golovin <[email protected]> wrote: > >> Dear CDK developers, >> 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. >> >> the code I use to generate fingerprints: >> >> org.openscience.cdk.io.MDLReader cdkmdl = new >> org.openscience.cdk.io.MDLReader(); >> StringReader r = new StringReader(strMOL); >> cdkmdl.setReader(r); >> Molecule mol = new Molecule(); >> cdkmdl.read(mol); >> Fingerprinter f = new Fingerprinter(); >> fingerprinter = f.getFingerprint(mol); >> >> >> >> here strMOL is a string containing a molecule in MDL format. >> >> Best regards, >> Adel Golovin, >> PDBe / EMBL-EBI >> >> ------------------------------------------------------------------------------ >> 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 >> >> > > > > ------------------------------------------------------------------------------ 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
