ECFP Hash - JChem vs RDKit

User 890a7e529a

25-02-2016 23:06:36

Does anyone know if the hashes used for JChem and RDKit's ECFP are the same (e.g. unfolded bit position 832892 corresponds to the same set of molecules in both packages)? My old code was built on python and the RDKit implementation and I would prefer not to re-do my prior analysis if possible.

ChemAxon 8b644e6bf4

29-02-2016 09:18:46

No, the hashing function is not standardized so the hashes (bit positions) can not be compared across implementations.