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 |