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wengong-jin / hgraph2graph

Hierarchical Generation of Molecular Graphs using Structural Motifs
MIT License
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chemprop_model details #26

Open gdev7 opened 3 years ago

gdev7 commented 3 years ago

python finetune_generator.py --train ${ACTIVE_MOLECULES} --vocab data/chembl/vocab.txt --generative_model ckpt/chembl-pretrained/model.ckpt --chemprop_model ${YOUR_PROPERTY_PREDICTOR} --min_similarity 0.1 --max_similarity 0.5 --nsample 10000 --epoch 10 --threshold 0.5 --save_dir ckpt/finetune

The details about "chemprop_model" is not given properly. Is it related to chemprop python package? chemprop python package can train a model for property prediction. However I could not find a way to save the model which I could use in here.

Thanks Prosun

kevingreenman commented 2 years ago

Found this issue while responding to a similar question on the chemprop repo. Hopefully that helps if you were still wondering this.

orubaba commented 1 year ago

Hi, I have a question on ${ACTIVE_MOLECULES}. is it smile.txt file or what should the list look like?