| Methods
developed
specifically for the reaction encoding |
| RXNFP66
|
Developed to encode SMILES using
a pretrained BERT model fine-tuned
on Pistachio. |
| DRFP67
|
A binary fingerprint based on the symmetric difference
of two
sets containing the circular molecular n-grams generated from the
molecules listed left and right from the reaction arrow in SMILES. |
| Graph-based encodings |
Chemprop68,69 implemented the support of CGR63 and
uses the pseudomolecule for message passing. |
| Encodings calculated
for the individual components of the reactions |
| DFT fingerprints |
Include various features, calculated
for each molecule using
Quantum Calculation software. |
| Structural
fingerprints (ECFP, Rdkit structural) |
Fingerprints that
are based on the structure of the molecule
and calculated structural features,70 use
SMILES. |
| Graph-based encodings |
AttentiveFP,71 MoGAT.72
|
