| 2D Atom Pairs |
780 |
Presence/absence of atom pairs for various topological distances |
| 2D Atom Pairs Count |
780 |
Frequency count of atom pairs for various topological distances |
| E-state |
79 |
Electrotopological state atom types |
| CDK |
1,024 |
Fingerprint of length 1,024 and search depth of 8 |
| CDK Extended |
1,024 |
Extends the fingerprint with additional bits describing ring features |
| CDK Graph Only |
1,024 |
A special version considering only the connectivity and not the bond order |
| Klekota-Roth |
4,860 |
Presence/absence of SMARTS patterns for functional groups |
| Klekota-Roth Count |
4,860 |
Frequency count of SMARTS patterns for functional groups |
| MACCS |
166 |
Binary representation of chemical features defined by MACCS keys |
| PubChem |
881 |
Binary representation of substructures as defined by PubChem |
| Substructure |
307 |
Presence/absence of chemical substructures |
| Substructure Count |
307 |
Frequency count of chemical substructures |
