Projet de classification de conformations de protéines par k-medoids


    Make sure your current directory is projet_court_nz<br><br>Environment<br><br>1 - Recreate the conda environment with the config_projet.yml file avaible in the src repository <br> $ conda env create -f src/environment.yml<br>2 - Activate the generated environment<br> $ conda activate projet-court<br><br>toy-example:<br>md.pdb contains structural information of 501 conformations of the calf-1 domain<br><br>3 - try the program by parsing the md.pdb sequences into 4 cluster<br> $ python3 src/ data/md.pdb 4<br> $ python3 src/ [.pdbfile] [number of desired clusters]<br><br>Results are generated in the results folder <br><br>Informations:<br><br>The pdb was obtained from .trr and .gro files available online (<br>pbd was generated using gromacs :<br> $ trjconv -f md.trr -s md -o md.pdb<br>