Table 2.
Package name | Type of descriptorsa | Number of descriptors | Matrix size, billions | Number of descriptors after filtering | Non-zero values, millions | Sparsenessb |
---|---|---|---|---|---|---|
EFG | Binary | 595 | 0.18 | 347 | 3.1 | 33 |
QNPR | Integer | 1502 | 0.45 | 1040 | 6.3 | 49 |
MolPrint | Binary | 688,634 | 205 | 197,367 | 8.1 | 7200 |
E-state count | Float | 631 | 0.19 | 487 | 10 | 14 |
Inductive | Float | 54 | 0.02 | 39 | 11 | 1 |
ECFP4 | Binary | 1024 | 0.31 | 1021 | 12 | 25 |
ISIDA | Integer | 5886 | 1.75 | 2275 | 18 | 37 |
ChemAxon | Float | 498 | 0.15 | 114 | 23 | 1.5 |
GSFrag | Integer | 1138 | 0.34 | 469 | 24 | 5.7 |
CDK | Float | 239 | 0.07 | 182 | 27 | 2 |
Adriana | Float | 200 | 0.06 | 139 | 32 | 1.3 |
Mera, Mersy | Float | 571 | 0.17 | 235 | 61 | 1.1 |
Dragon | Float | 1647 | 0.49 | 911 | 183 | 1.5 |
aThe dominating type of descriptors within the corresponding package
bAverage number of zero entries per one non-zero value of the descriptor matrix