A new semi-automated workflow for chemical data retrieval and quality checking for modeling applications

Table 1 Case series and corresponding scores

E	D	M	Note	Score	Modified score	Check	Manual check notes
4	0	0		4.0	4.0	Ma
3	0	1		3.0	3.0	Ma
3	1	0	CAS_CIR = CAS_CompTox	2.8	2.8	W	Verify name
3	1	0	CAS_CIR ≠ CAS_CompTox	2.8	0.0	R
2	0	2	SMILES from name are both missing	2.0	2.0	C	Verify name
2	0	2	The two SMILES from one source are both missing	2.0	2.0	C	Search for at least one confirmation
2	0	2	One SMILES from CAS and one SMILES from name are missing from different sources	2.0	2.0	C	Search for at least one confirmation
2	0	2	SMILES from CAS are both missing	2.0	2.0	C	Verify correctness of CAS; search for at least one confirmation
2	1	1	CAS_CIR = CAS_CompTox	1.8	1.8	C	Verify name
2	1	1	CAS_CIR ≠ CAS_CompTox	1.8	0.0	E
1	0	3		1.0	1.0	C	Search for at least two confirmations
0	0	4		0.0	0.0	R
2	2	0		1.6	0.0	R
0	2	2		− 0.4	0.0	R
0	3	1		− 0.6	0.0	R
0	4	0		− 0.8	0.0	R

For each possible combination of equal (E), different (D) and missing (M) SMILES, the table report the assigned score, the final check [maintain (Ma), reject (R) and manual check (C)] and instruction for checking C chemicals

ISSN: 1758-2946