Package schrodinger :: Package application :: Package jaguar :: Module chirality

Module chirality

Functions

chirality_is_conserved(st1, st2, debug=False)
Check that the atom numbering (and true) chirality is conserved for all atoms.

get_chirality(st)
Make list of the chiralities and stereo chemistry.

get_atom_numbering_chirality(st)
Make list of the chiralities and stereo chemistry due to atom number for the atoms in st.

_assign_EZ(ez)

_assign_chirality(chirality)

Variables

HYDROGEN_REPLACEMENTS = [3, 9, 11, 17, 19, 35, 37, 53, 55, 85]

__package__ = 'schrodinger.application.jaguar'

Function Details

Check that the atom numbering (and true) chirality is conserved for all atoms. Note that the atoms in st1 and st2 must have the same ordering.

Make list of the chiralities and stereo chemistry.

Parameters:

Returns:

list of chirality/stereo chemistry

Make list of the chiralities and stereo chemistry due to atom number for the atoms in st.

Parameters:

Returns:

list of chirality/stereo chemistry