inabilility of screenmd to calculate tanimoto coefficients

User e9249ba1fe

15-12-2007 19:08:58


i have a single molecule


which i want to screen against set of molecules 41185 total

i am using following command

screenmd cs.smiles ci.smiles -g -k CF -M Tanimoto -o output.txt

however the file only contains the headers and does not contains the actual values!

also i would like to whether canacolization should be performed before screening?