EvoRator

EvoRator

Clone this repository

git clone https://github.com/ntnn19/EvoRator.git

Install dssp

sudo apt-get install dssp

Setup & activate the virtual environment

cd EvoRator
micromamba env create -p $PWD/venv -f env.yaml
micromamba activate $PWD/venv

Run an example with a pdb identifier

python evorator.py 2lzm "" A \
data/catalytic_sites.csv output --orphan-prediction="True" \
 --trained-regressor=evorator_model/EvoRator_SVR_final_model_PERFO_281121.joblib \
--consurfdb-query="" --consurf-output="" --prediction-task="" --job-title=2LZM

Run an example with a pdb file

python evorator.py "" example/alphafold.pdb \
A data/catalytic_sites.csv output --orphan-prediction="True" \
--trained-regressor=evorator_model/EvoRator_SVR_final_model_PERFO_281121.joblib \
--consurfdb-query="" --consurf-output="" --prediction-task="" --job-title=alphafold