On 06/07/2012 16:18, Craig James wrote: > > > On Thu, Jul 5, 2012 at 3:06 AM, 蓝鱼在嘴里 <[email protected] > <mailto:[email protected]>> wrote: > > Hello， > I want to understand the fingerprint type of FP2 in Openbabel,where > can I find the information?For example,"0616<670>",I know which > fragment it represents,but for "0 6 5 6 5 6 1 6 <936>",I do not > know.So where can I find the instruction. > If there is someone know,please tell me.Thanks! > > > The bits in a fingerprint don't represent anything specifically. > Certain features in a molecule will cause a particular bit to be set > (you can go from features to bits), but you can't go the reverse > direction (bits to features). Any particular bit can theoretically > represent thousands of different features.
This hasn't stopped other people asking for more information on what the bits in FP2 mean. A blog post on what is available is at http://baoilleach.blogspot.co.uk/2012/01/visualising-fragments-in-path-based.html The <670> is the bit number and the remaining digits describe the fragment (possibly one of many) that maps to this bit number. The first digit is the bond order of the closure bond that makes a ring, and is 0 for linear fragments. The remaining digits indicate the atomic number and bond order alternatively for the atoms that make up the rest of the fragment. A bond order of 5 is used for aromatic bonds. <936> above would be a linear fragment with a SMILES representation of [c][c][c][C] (Hydrogen is ignored.) Chris ------------------------------------------------------------------------------ Live Security Virtual Conference Exclusive live event will cover all the ways today's security and threat landscape has changed and how IT managers can respond. Discussions will include endpoint security, mobile security and the latest in malware threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/ _______________________________________________ OpenBabel-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
