Code for "Simple End-to-end Deep Learning Model for CDR-H3 Loop Structure Prediction" paper accepted at Machine Learning for Structural Biology (MLSB) Workshop at NeurIPS 2021
- Install requirements from
requirements.txt
The data can be created using script data/create_data.py
by providing summary file from SAbDab.
Two files will be produced: with sequnces and with coordinates.
Firstly, embeddings needs to be created:
cd modules
python3 embedding/data_to_embedding.py
To train model, run:
bash train.sh
To evaluate model, run:
bash predict_test.sh