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Table 1 Case series and corresponding scores

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

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  
  1. 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