The clash_checking module¶
The clash_checking module offers a streamlined method to check if previously generated ensembles contain steric clashes using PULCHRA.
Check a conformational ensemble for steric clashes¶
To check for steric clashes in your conformational ensemble, provide Ensemblify with:
| CLI Parameter | Description |
|---|---|
| Ensemble directory (--ensembledir, -e) | Directory where your .pdb files are stored. |
(ensemblify_env) $ ensemblify clash_checking -e ensemble_dir
from ensemblify.clash_checking import check_steric_clashes
check_steric_clashes('ensemble_dir')