Table 1 Summary of the issues that prevented COD CIFs from being successfully processed in the chemical description derivation pipeline. The three rows in bold describe the part of the dataset that was successfully processed, the part of the dataset that was excluded from further calculations, and the overall input dataset
Status | Entry count | % of all entries |
|---|---|---|
Successfully processed | 322 776 | 68.17 |
Excluded due to one of the following reasons: | 150 724 | 31.83 |
Describes polymers | 106 622 | 22.52 |
Contains steric clashes (“atomic bumps”) | 23 668 | 5.00 |
Contains atoms with exceeded valency | 15 438 | 3.26 |
Fails when processed by cif_molecule | 4 313 | 0.91 |
Exceeds MDL Molfile V2000 limitations | 680 | 0.14 |
Exceeds allocated CPU time | 2 | 0.00 |
Raises uncategorised errors | 1 | 0.00 |
Total | 473 500 | 100.00 |