Hello everybody, i have a dataset where i know (form a clustering) which compounds are in which cluster.
For example Cluster 55: With 16 Compounds. Now i want to start a similarity search on each compound in this cluster with babel. I will do this with tanimoto 0.7, 0.8 and 0.85 to look for which tanimoto i get the best results. The best result would be that i find with one compound all other 15 compound from this cluster. After i have done this i see that my results are very bad. So i want to change the fingerprint. In my first round i use the standard FP2 fingerprint. The results for FP3, FP4 oder MACCS are the same. Why is this so? Need i to specify something in the txt-files? My cooperation partner in this projekt uses pipeline pilot with ECFP4. Is there a way to use this fingerprint with babel? With best, Jochen ------------------------------------------------------------------------------ For Developers, A Lot Can Happen In A Second. Boundary is the first to Know...and Tell You. Monitor Your Applications in Ultra-Fine Resolution. Try it FREE! http://p.sf.net/sfu/Boundary-d2dvs2 _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
