User e9249ba1fe
15-12-2007 19:08:58
hello
i have a single molecule
COC1=C(C=C(C)C(=C1)N=NC2=CC(=C(C=C2S(O)(=O)=O)N=NC3=CC=C(C=C3)S(O)(=O)=O)NC(C)=O)N=NC4=C(C)C=C(NC(=O)C5=CC=C(N)C=C5)C=C4
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?
i have a single molecule
COC1=C(C=C(C)C(=C1)N=NC2=CC(=C(C=C2S(O)(=O)=O)N=NC3=CC=C(C=C3)S(O)(=O)=O)NC(C)=O)N=NC4=C(C)C=C(NC(=O)C5=CC=C(N)C=C5)C=C4
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?