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Table 3 Characteristics of the 163 training-set and 51 test-set molecules

From: The use of 2D fingerprint methods to support the assessment of structural similarity in orphan drug legislation

  Training-set Test-set
Molecular weight 301 (100–500) 392 (150–1950)
Number of carbons 16 (5–26) 22 (0–86)
Number of heteroatoms 5 (1–11) 9 (3–52)
Number of rings 2 (0–5) 3 (0–11)
Number of aromatic rings 2 (0–4) 1 (0–3)
Number of stereocentres 1 (0–9) 1 (0–15)
  1. Each element of the table lists the median value, together with the corresponding range in brackets.