Package schrodinger :: Package test :: Package stu :: Package outcomes :: Package custom :: Module glide

Module glide

Functions

_get_property(ct, propname, filename, index)
Thin wrapper to get a property from a CT, returning an error message that will be usable by users of STU if the property doesn't exist.

property_is_consistent(filename, propname, tolerance=0.0)
Check that the value of a numeric property for all structures in a file are within 'tolerance' of the value for the first structure in the file.

properties_do_not_exist(filename, *properties)
Check that none of the structures in the specified file have any of the specified properties.

_compare_prop(ct1, ct2, prop, tol=1e-6)

score_input_pose_test(dock_raw, sip_raw)
Compare the second pose from the docking raw file with the first pose from the score-in-place raw file.

check_constraint(filename, ctype, label, index)
Check that a grid file has the expected constraint by type, label, and index.

check_dihedral(filename, smarts, expected_value, tolerance)
Measure the dihedrals matching 'smarts' on the first structure in 'filename', and make sure that they are within 'tolerance' of 'expected_value'.

Function Details

[hide private]

_get_property(ct, propname, filename, index)

Thin wrapper to get a property from a CT, returning an error message that will be usable by users of STU if the property doesn't exist. (filename and index are only used for constructing the error message.)

score_input_pose_test(dock_raw, sip_raw)

Compare the second pose from the docking raw file with the first pose from the score-in-place raw file. The GlideScore and coordinates should be essentially identical, and the docked pose should have the b_i_glide_inputpose property.

check_constraint(filename, ctype, label, index)

Check that a grid file has the expected constraint by type, label, and index. The index is 1-based.

check_dihedral(filename, smarts, expected_value, tolerance)

Measure the dihedrals matching 'smarts' on the first structure in 'filename', and make sure that they are within 'tolerance' of 'expected_value'. All values are in degrees. It is considered a failure for the pattern not to match the structure, or for the pattern not to match four atoms.