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McFAE (Molecular Complex Feature Attribution Extraction)

Setup environment

All required packages can be installed in a conda environment. conda, gcc and curl need to be installed on your machine. Installation can be done with

conda env create -f environment.yml

The McFAE environment can be activated with

conda activate McFAE

Run following script to unzip the data. This requires unzip to be installed, the zips at data/pdb/pdb.zip and data/tcr3d_images/imrex_input_images.zip can also be extracted manually.

bash src/scripts/unzip_data.sh

ImRex model

A pretrained ImRex model is available in ImRex/models/models/2022-01-06_11-03-43_nocdr3dup_default_epgrouped5cv but it can be retrained by running following command from the root directory.

bash src/scripts/retrain_ImRex/retrain_attributions_model.sh

Following command was used to create the ImRex data (without the samples also present in the molecular complex data)

python src/scripts/retrain_ImRex/remove_pdb_data.py

TITAN models

The 3 pretrained TITAN models are available in TITAN/models. titanData_strictsplit_nocdr3 is the default model, nocdr3dup_epgrouped5cv_paperparams_smallpad is the model trained on ImRex data and titanData_strictsplit_scrambledtcrs is the model trained on scrambled tcr data.

They can be retrained by running following command from the root directory. Note that this will overwrite the pretrained models.

bash src/scripts/retrain_TITAN/retrain_strictsplit_model.sh
bash src/scripts/retrain_TITAN/retrain_titan_on_imrex_data_model.sh
bash src/scripts/retrain_TITAN/retrain_scrambled_tcrs_model.sh

The data for the 3 models was created with following commands:

python src/scripts/retrain_TITAN/remove_pdb_data.py
python src/scripts/retrain_TITAN/imrex_to_titan_data.py
python src/scripts/retrain_TITAN/create_scrambled_tcrs.py

Feature attribution extraction

The data for this step is already present but can be recreated with:

python src/scripts/TCR3D_to_model_data.py

All feature attributions, distance matrices, correlation and intermediary results are saved in /data folder where a subfolder is made for each model configuration. All results can be reproduced by running:

python src/imrex_attributions.py
python src/titan_attributions.py

This will produce all results that are not yet present in the /data/{configuration_name} folder and save them in the appropriate place. Always run imrex_attributions.py first, this also calculates shared results like molecular complex distance and random correlation.

Recreating the PyMol scripts to show feature attributions on the molecular complex can be done with

python src/scripts/3d_highlighter.py

These are not included because they require the absolute path to the PDB files.

All plots were made with src/scripts/plot.py, the table with statistics about the TITAN data was made with src/scripts/retrain_TITAN/inspect_titan_data.py.