SyntheMol

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Question: how to use chemprop-RDKit models?

1

Hi, I suppose these errors are related to flags which I set when training the chemprop models: `chemprop_predict --test_path "$(python -c 'import synthemol; print(str(synthemol.constants.BUILDING_BLOCKS_PATH))')" --preds_path models/chemprop/building_blocks.csv --checkpoint_dir ~/Data/CompChem/Python/chemprop_v1/Models/MTH1_pIC50/MTH1_pIC50_cv10 Loading training...

Evert-Homan

Missing build_block smiles in results from the step of 'Generate molecules with SyntheMol'

4

Dear developer, We are getting the molecule results from synthemol in the step of molecule generation. However, we noticed that some high-score molecules have missing information for the building blocks...

JieHou-SLU