Journal of Cheminformatics

Table 3 Statistics for elements potentially originating from misperceived abbreviations in PubChem Substance and Compound

From: PubChem atom environments

Atomic symbol	Atom types		Atom environments
	r = 0		r = 1		r = 2		r = 3
	Sbst	Cmpd	Sbst	Cmpd	Sbst	Cmpd	Sbst	Cmpd
V	157	25	4,818	232	16,194	656	25,686	1,170
Rb	28	4	1,388	7	9,054	9	19,098	12
Y	80	10	7,432	24	57,213	47	1,16,554	78
Rh	102	21	3,133	71	9,231	122	14,561	167
W	25	31	6,280	439	28,382	2,462	47,976	5,116
Re	126	21	2,413	81	8,004	116	12,587	140
Po	13	6	76	58	182	154	247	214
Ra	12	3	1,527	7	11,355	9	24,073	9
Ac	18	1	395	–	3,919	–	15,461	–
U	101	21	2,744	59	9,419	77	14,791	74
Rf	17	1	957	–	4,211	–	7,681	–

Elements are ordered by atomic number. For each combination of repository and radius, the number of unique fragments containing the respective atom element is listed. Substance and Compound are abbreviated as ‘Sbst’ and ‘Cmpd’, respectively.

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ISSN: 1758-2946

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