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ECFP Hash - JChem vs RDKit
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Elena

Joined: 25 Sep 2015
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Link to postPosted: Fri Feb 26, 2016 12:06 amPost subject: ECFP Hash - JChem vs RDKit Reply with quote

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.

Gabor
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Joined: 29 May 2005
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Link to postPosted: Mon Feb 29, 2016 10:18 amPost subject: Reply with quote

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

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