Journal of Cheminformatics

Table 2 Numbers of the duplicated and non-duplicated ring assemblies (ra), bridge assemblies (b), rings (r), chain (c), Murcko framwork (m) and RECAP fragment (RECAP) for the 12 standardized datasets

From: Comparative analyses of structural features and scaffold diversity for purchasable compound libraries

Databases	Total number						Non-duplicated number
Databases	ra	b	r	c	m	RECAP	ra	b	r	c	m	RECAP
ChemBridge	105,467	964	125,082	514,422	41,024	493,990	1255	85	543	3450	25,788	107,898
ChemDiv	103,562	440	129,997	512,142	40,933	369,011	2021	69	784	3493	21,875	93,439
ChemicalBlock	96,236	1204	125,442	492,515	40,870	250,765	2355	106	888	3369	17,045	63,061
Enamine	99,387	496	117,219	474,170	40,832	496,594	1130	39	523	6002	26,870	94,869
LifeChemicals	103,421	431	128,421	493,056	40,973	370,651	1063	34	531	2603	20,276	68,912
Maybridge	94,063	577	110,054	461,415	40,841	264,327	1408	68	729	3543	15,242	53,852
Mcule	101,088	538	122,696	492,813	40,874	419,190	2144	75	812	5368	27,247	108,294
Specs	96,202	872	119,323	494,752	41,038	336,076	1889	82	832	3154	15,259	72,454
TCMCD	58,111	5793	127,355	466,842	39,192	702,520	8509	1351	1176	5962	12,941	104,631
UORSY	96,675	454	110,588	471,902	40,678	521,182	829	28	449	6120	21,491	91,776
VitasM	98,063	650	122,978	493,391	40,871	321,898	2132	64	839	3939	20,108	81,702
ZelinskyInstitute	96,430	1128	117,460	481,948	40,927	310,800	1533	72	669	3145	16,666	68,365

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ISSN: 1758-2946

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