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
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