Information Technology Reference
In-Depth Information
20
nod
es/10
3
full
partial
none
f
rag
's/10
4
full
partial
none
e
mb
's/10
6
full
partial
none
14
60
12
15
10
40
10
8
6
20
5
4
2.5
3
3.5
4
4.5
5
5.5
6
2.5
3
3.5
4
4.5
5
5.5
6
2.5
3
3.5
4
4.5
5
5.5
6
Fig. 11.10.
Experimental results on the IC93 data without ring mining (extensions
add only single bonds, both in rings and outside rings)
nod
es/10
3
full
partial
none
f
rag
's/10
3
full
partial
none
e
mb
's/10
5
full
partial
none
20
30
60
15
40
20
10
20
5
10
0
2
2.5
3
3.5
4
2
2.5
3
3.5
4
2
2.5
3
3.5
4
Fig. 11.11.
Experimental results on the IC93 data with ring mining (extensions add
single bonds that are not part of rings or complete rings)
nod
es/10
2
full
partial
none
f
rag
's/10
2
full
partial
none
e
mb
's/10
3
full
partial
none
8
25
10
20
6
9
15
4
8
10
2
7
5
1
2
3
4
5
6
7
1
2
3
4
5
6
7
1
2
3
4
5
6
7
Fig. 11.12.
Experimental results on the steroids data with ring mining (extensions
add single bonds that are not part of rings or complete rings)
11.7
Experiments
In order to test full perfect extension pruning, we implemented it as an exten-
sion of the MoSS program
3
, which is written in Java. As test datasets we used a
well-known subset of the Index Chemicus 1993 [10] (IC93) and a small dataset
of 17 steroids. The results on these datasets with different search modes are
shown in Figures 11.10 to Figure 11.12, which display the number of search tree
nodes (left), created fragments (middle), and created embeddings (right). The
3
MoSS is available for free download under the GNU Lesser (Library) Public License
