| Re: AllFragFp [message #2211 is a reply to message #2183] |
Thu, 23 May 2024 22:48  |
thomas
Messages: 715
Registered: June 2014
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Senior Member |
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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
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