Closed sfluegel05 closed 8 months ago
This branch includes several new features, including:
DeepSMILES
SELFIES
SMILES
chebai_graph
predict_from_file
Compatibility issues with current dev version:
data/ChEBI100/processed/smiles_token/test.pt
data/ChEBI100/chebi_v200/processed/smiles_token/test.pt
tokens.txt
requirements.txt
Open problems:
This branch includes several new features, including:
DeepSMILES
andSELFIES
instead ofSMILES
for pretraining on Pubchem and classification on ChEBIchebai_graph
modulepredict_from_file
to predict SMILES strings directlyCompatibility issues with current dev version:
data/ChEBI100/processed/smiles_token/test.pt
data/ChEBI100/chebi_v200/processed/smiles_token/test.pt
tokens.txt
have changed (leads to different encoding of tokens during dataset creation)requirements.txt
Open problems: