Hi everybody, I'm running Open Babel 2.3.1 in GNU/LinuxDebian OS. I'm interested in using molprint2D fingerprints. As described in openbabel manual the following command should gives the list of molprint2D fingerprint for each molecule:
/obabel -ismi test.smi -ompd/ As described in manual the format of the output is as follow: /[Molec_name]\t[atomtype];[layer]-[frequency]-[neighbour_type];/ Anyway I noted that the fingerprints provided are only those for the layer #1 and layer #2 which, for each atom, provide the information about the atom itself and those at a distance of 1 bond. Please, do you know if it would be possible to grow the depth of the fingerprints provided? That is to say to obtain fingerprints of layer #3 or more, which provide for each atom the information about atoms laying at 2 (or more) bonds distance? Moreover, it would be possible to obtain the molecular similarity using molprint2D fingerprint? This is possible in the case of FP2, FP3, FP4 and MACCS using the following command: /obabel -ismi comp1.smi -ofpt/ Many thanks, Gio -- View this message in context: http://forums.openbabel.org/help-in-using-molprint2D-tp4655661.html Sent from the General discussion mailing list archive at Nabble.com. ------------------------------------------------------------------------------ Everyone hates slow websites. So do we. Make your web apps faster with AppDynamics Download AppDynamics Lite for free today: http://p.sf.net/sfu/appdyn_d2d_nov _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
