AllFragFp [message #2156] |
Fri, 12 April 2024 10:48 ![Go to next message Go to next message](/forum/theme/myThemeWithHFCSS/images/down.png) |
Christophe
Messages: 31 Registered: January 2022
|
Member |
|
|
Hello everyone,
While updating my old version of DW, I've just seen that a new Descriptor, i.e. AllFragFP was available. Does anyone could tell me about any difference(s) with the FragFP ?
I can't find its description on the online User Manual.
Thanks a lot
Christophe
|
|
|
|
|
|
|
Re: AllFragFp [message #2211 is a reply to message #2183] |
Thu, 23 May 2024 22:48 ![Go to previous message Go to previous message](/forum/theme/myThemeWithHFCSS/images/up.png) |
thomas
Messages: 693 Registered: June 2014
|
Senior Member |
|
|
Hi Christophe,
somewhat: SkelSpheres is like Extended Connectivity FP, but it includes full stereo features and it inlcudes a set of fragments, which contain the sckeleton only (no atom types). This makes it more tolerant to single atom replacements, which don't cause a drastic drop of similarity anymore.
AllFragFp is not just linear paths, it covers all fragments with up to 6 bonds (circular, chains, combinations) that are a substructure of the given molecule.
Thomas
|
|
|