24 lines
813 B
Plaintext
24 lines
813 B
Plaintext
Make sure your current directory is projet_court_nz
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Environment
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1 - Recreate the conda environment with the config_projet.yml file avaible in the src repository
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$ conda env create -f src/environment.yml
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2 - Activate the generated environment
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$ conda activate projet-court
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toy-example:
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md.pdb contains structural information of 501 conformations of the calf-1 domain
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3 - try the program by parsing the md.pdb sequences into 4 cluster
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$ python3 src/projet8.py data/md.pdb 4
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$ python3 src/projet8.py [.pdbfile] [number of desired clusters]
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Results are generated in the results folder
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Informations:
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The pdb was obtained from .trr and .gro files available online (http://www.dsimb.inserm.fr/~tmp/DM_Calf-1_WT_production_long1.tar.gz)
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pbd was generated using gromacs :
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$ trjconv -f md.trr -s md -o md.pdb
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