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Table 4 Shape fingerprint design.

From: PubChem3D: Similar conformers

Volume range (Ã…3)

Fingerprint ST ()

Unique shape counts

Conformer count (millions)

1-165

0.75

335

56.2

166-199

0.70

341

133.6

200-238

0.65

307

415.7

239-285

0.60

393

1,155.7

286-344

0.55

408

2,210.5

345-432

0.50

559

1,150.6

433-999

0.45

968

114.8

Total

 

3,311

5,237.1

  1. Fingerprint Tanimoto (), unique shape counts in the shape fingerprints, and the conformer counts spanned by the fingerprints.