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Table 1 Overview of numbers of pairs participating in each comparison

From: Graph isomorphism-based algorithm for cross-checking chemical and crystallographic descriptions

Comparison

Isomorphic without simplifications

Isomorphic with simplifications

Not isomorphic

Total

Curated SMILES / Chem. name from CIF

9754

22,720

2196

34,670

Curated SMILES / Coordinate-derived annot.

31,757

140,436

15,944

188,137

Chem. name from CIF / Coordinate-derived annot.

15,630

20,807

3199

39,636

Chem. name from CIF / Chem. name from CML

1453

66

14

1533

Chem. name from CIF / Chem. name from title

22,022

337

190

22,549

Coordinate-derived annot. / Chem. name from CML

592

904

55

1551

Chem. name from CML / CML-encoded annot.

1817

19

13

1849

  1. “Isomorphic without simplifications” gives the number of pairs considered outright isomorphic, “Isomorphic with simplifications”–convertible to isomorphic form by a series of simplifications and “Not isomorphic”–not convertible to isomorphic. Detailed breakdowns of used simplifications are given in Tables S1–S7 of Additional file 1