Syntheseus wrapper for PaRoutes benchmark.
Project description
Syntheseus PaRoutes
This is a small python package which provides access to the PaRoutes benchmark with the classes defined in syntheseus.
The package provides the following:
from syntheseus_paroutes.model import PaRoutesModel
model = PaRoutesModel() # a syntheseus BackwardReactionModel object using pre-trained PaRoutes template classifier
from syntheseus_paroutes.inventory import PaRoutesInventory
inventory = PaRoutesInventory(n=5) # inventory from their "n=5" benchmark
from syntheseus_paroutes.targets import get_target_smiles_list
targets = get_target_smiles_list(n=5) # test SMILES for "n=5" benchmark
Development
Ensure to install all pre-commit hooks and run unit tests (provided by pytest).
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