Re: [Open Babel] fingerprint and tanimoto

2013-06-05 Thread Noel O'Boyle
Welcome to path-based fingerprints. It is supposed to approximate graph-edit distance, but here a single substitution leads to a large change. Anyhoo, just use -xs to see what each bit corresponds to and all becomes clear (see the docs for more info): C:\Users\noel>obabel -:Clc1c1 -:Fc1c1

[Open Babel] fingerprint and tanimoto

2013-06-05 Thread Luisa Pugliese
Hello everybody, recently I computed the Tanimoto between Clc1c1 and Fc1c1 with openbabel by -ofpt and I was very surprised to see 0.3 as result. Do you know if what I got is correct or what should I exactly do in order to get the correct tanimoto between these two fragments? Thank you t