schrodinger.application.desmond.mdpose.mdpose

Module mdpose_analysis

Functions

str

get_active_site_asl(base_asl, lig_asl, cutoff=6.0, fillres=True)
Returns an ASL expression defining binding site atoms based on the ligand molecule number and cutoff distance.

run_maestro_cmd(cmd)

Variables

[hide private]

GOOD_CONTACT = 'good'

BAD_CONTACT = 'bad'

UGLY_CONTACT = 'ugly'

__package__ = 'schrodinger.application.desmond.mdpose'

Function Details

[hide private]

get_active_site_asl(base_asl, lig_asl, cutoff=6.0, fillres=True)

Returns an ASL expression defining binding site atoms based on the ligand molecule number and cutoff distance. This ASL specifically identifies the C-alpha atoms.

Parameters:

cutoff (float) - Cutoff from ligand used to asign binding site atoms
molnum (int) - The molecule number fo the ligand. If None the ligand will be automatically detected.
fillres (bool) - Use all atoms in a residue if any atom is found

Returns: str

ASL expression for binding site atoms