screenmd error

User e9249ba1fe

20-12-2007 18:45:25

i am using this command

screenmd file1.smiles file2.smiles -g -k CF -M Tanimoto -o output.txt

however there is always some kind of problem and i never get the similarity matrix correctly.

either some molecules are left out or something similar happens

ChemAxon efa1591b5a

07-01-2008 10:33:36

It's probably due to the Tanimoto threshold: dissimilarity scores above the threshold are filtered out. Remember, screen is a virtual screening tool, not a pairwise similarity calculator. However, you can obtain the full dissimilarity matrix by specifying 1.0 for the Tanimoto threshold. Though then yu need to use an external xml configuration file (see the manual: