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Table 2 Analysis of ChEMBL using MinHashed atom-pair fingerprint variants

From: One molecular fingerprint to rule them all: drugs, biomolecules, and the metabolome

FingerprintaUnique shinglesb
MAP2 (r = 1)1,913,607
MAP4 (r = 2)46,430,912
MAP6 (r = 3)205,576,613
MAP8 (r = 4)465,393,948
  1. aMinHashed atom-pair fingerprint version with different shingle radii
  2. bNumber of different atom-paired molecular shingles in the entire ChEMBL database
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Journal of Cheminformatics

ISSN: 1758-2946

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