Table 2 Fingerprint target data set sizes in FPS format
From: The chemfp project
Data set | #Bits | Fingerprint type | #Fingerprints (in millions) | Unique | FPS size (in MiB) | FPS.gz size (in MiB) |
|---|---|---|---|---|---|---|
chemfp benchmark ChEMBL 23 subset | 166 | OpenEye MACCS | 1.00 | 83.6% | 54 | 17.7 |
chemfp benchmark PubChem subset | 881 | PubChem/CACTVS | 1.00 | 98.2 | 222 | 53.1 |
chemfp benchmark ChEMBL 23 subset | 1021 | Open Babel FP2 | 1.00 | 96.0 | 258 | 80.5 |
chemfp benchmark ChEMBL 23 subset | 2048 | RDKit Morgan | 1.00 | 90.6 | 502 | 59.9 |
ChEMBL 24 | 2048 | RDKit Morgan | 1.82 | 94.1 | 914 | 99.7 |
PubChem | 881 | PubChem/CACTVS | 96.9 | 65.3 | 21,500 | 2910 |