schrodinger.ui.sketcher_extensions module

schrodinger.ui.sketcher_extensions.num_undefined_chiralities(st: Structure) → int

Count the number of chiral atoms that are marked as ‘Unspecified’, using a mmstereo property like ‘X_?_A_B_C_D’.

Note that this is intended only for 3D structures whose coordinates have been generated by fast3d.

schrodinger.ui.sketcher_extensions.set_structure(sk: sketcher, st: Structure)

Parameters:

• sk – given sketcher instance

• st – Structure to set into the sketcher

schrodinger.ui.sketcher_extensions.get_structure(sk: sketcher, sanitize: bool = False, include_selected_props: bool = False) → Optional[Structure]

Parameters:

• sk – given sketcher instance

• sanitize – whether to sanitize the extracted structure

• include_selected_props – whether to include selected atom properties

Returns:

extracted Structure object with 3D coordinates, or if available, 3D coordinates aligned to sketcher input 3D coordinates. If an error occurs, a messagebox will pop and None returned.

schrodinger.ui.sketcher_extensions.get_cg_structure(sk: CoarseGrainedSketcher) → Structure

Parameters:

sk – given CG sketcher instance

Returns:

extracted Structure object with 2D coordinates

Raises:

ValueError – if the provided sketcher is not a CG sketcher or if the coarse-grained license is not available