Table 1.
Fingerprint notations along with the open-source software packages used for their calculation.
| Fingerprints Name | Description | Package | Reference |
|---|---|---|---|
| MFP1 | Morgan connectivity invariants (ECFP-like) with radius = 1 | RDKit | [13] |
| FeatMFP1 | Morgan feature invariants (FCFP-like) with radius = 1 | RDKit | [13,14] |
| AP_bits | Atom pairs fingerprint | RDKit | [15] |
| Pattern | SMARTS Pattern fingerprint | RDKit | [9] |
| RDKit7 | Daylight-like topological fingerprint | RDKit | [9] |
| TT_bits | Topological torsion fingerprint | RDKit | [16] |
| FP2 | Indexes linear fragments up to 7 atoms | Pybel | [10] |
| pubchem | Pubchem fingerprints | CDK | [17] |
| cdk_maccs | MACCS fingerprint that generates 166-bit MACCS keys | CDK | [11,12] |
| klekota_roth | Klekota-Roth fingerprints based on 4860 substructures | CDK | [18] |
| graph | Graph fingerprint which does not take bond orders into account | CDK | [11,12] |
| substructure | Bit set type fingerprint based on 307 substructures | CDK | [11,12] |
| hybridization | Fingerprint based on hybridization state of atoms | CDK | [11,12] |