Automated extraction of chemical structure information from digital raster images

BMC Chemistry

Table 4 Estimated Precision (P) and Recall (R) rates for classification of substructure patterns.

	ChemReader		OSRA		CLiDE		Kekule
	P	R	P	R	P	R	P	R
1. Hierarchic Element Counts	0.95	0.92	0.95	0.83	0.95	0.59	0.88	0.57
2. Rings	0.87	0.83	0.84	0.73	0.76	0.37	0.61	0.51
3. Simple atom pairs	0.93	0.92	0.93	0.83	0.94	0.60	0.95	0.56
4. Simple atom nearest neighbors	0.94	0.86	0.89	0.73	0.83	0.41	0.89	0.43
5. Detailed atom neighborhoods	0.89	0.89	0.93	0.71	0.92	0.40	0.92	0.052
6. Simple SMARTS patterns	0.93	0.84	0.92	0.68	0.90	0.36	0.93	0.42
7. Complex SMARTS patterns	0.84	0.75	0.78	0.62	0.60	0.27	0.67	0.33

ISSN: 2661-801X