captions.doc 10KB Jun 05 2011 09:30:44 PM

Captions for
Supplementary Material
ÒExhaustive Enumeration of Molecular SubstructuresÓ
Figure S1

Subgraph counts, S(N,m), of each size, m,Êfor straight chain alkanes up to length NÊ=Ê12.

Figure S2

Subgraph counts, S(N,m), of each size, m,Êfor monocyclic rings up to size NÊ= 12.

Figure S3

Subgraph counts, S(N,m), of each size, m,Êfor a selection of cages up to size NÊ= 12.

Figure S4

Numbers of distinct moieties, M(N,m), of each size, m,Êfor single oxygen-substituted chains of length
NÊ= 12 ordered by position of substitution.

Figure S5

Numbers of distinct moieties, M(N,m), of each size, m,Êfor oxygen-substituted chains of length NÊ= 12
ordered by position of substitution: none; 1Ê(alcohol), 1,2 (peroxide); 1,3; 1,4; and 1,5.

Figure S6

Numbers of distinct moieties, M(N,m), of each size, m,Êfor straight chains up to 12 atoms with oxygen
atoms substituted for the carbons in the terminal and 4th positions.

Table S1

Subgraph Distributions for 20 naturally occurring amino acids.