README.md

MolClassifier

Installation

• Ensure your distribution has the Python version 3.11:

  python3 --version
  pip3 -V
  

• Install poetry

  pip install poetry
  

• Install the dependencies

  poetry install
  

Model

wget https://huggingface.co/ds4sd/MolClassifier/resolve/main/models/molclassifier_model.chpt -P ./data/models/

Inference

• Place the images to annotate in ./data/dataset/

• Run the model

  poetry run python ./mol_classifier/classifier.py infer --dir ./data/dataset/ --checkpoint ./data/models/molclassifier_model.chpt --output ./data/output.txt
  

• Read predictions in ./data/output.txt

Datasets

The training and validation datasets are available on Zenodo.