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Shape fingerprint design.
| Volume range (Å3) | 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 | |
Fingerprint Tanimoto (
), unique shape counts in the shape fingerprints, and the conformer counts spanned by the fingerprints.
