schrodinger.livedesign.draw module¶

class schrodinger.livedesign.draw.Format¶

Bases: Enum

PNG = 1¶

SVG = 2¶

class schrodinger.livedesign.draw.AromaticBondDisplay¶

Bases: Enum

KEKULE = 1¶

AROMATIC = 2¶

class schrodinger.livedesign.draw.ColoringStyle¶

Bases: Enum

HALO = 1¶

LINE = 2¶

class schrodinger.livedesign.draw.ImageGenOptions(img_format: ~schrodinger.livedesign.draw.Format = Format.SVG, width: int = 400, height: int = 300, background_color: ~PyQt6.QtGui.QColor = <PyQt6.QtGui.QColor object>, show_stereo_annotation: bool = True, show_simplified_stereo_annotation: bool = True, show_terminal_methyl: bool = False, show_wiggly_bonds: bool = False, aromatic_bond_display: ~schrodinger.livedesign.draw.AromaticBondDisplay = AromaticBondDisplay.KEKULE, wiggly_bonds_to_potential_chiral_centers: bool = False, show_symbol_for_H_isotopes: bool = True, highlight_style: ~schrodinger.livedesign.draw.ColoringStyle = ColoringStyle.HALO, highlight_atoms: ~typing.Optional[~typing.List[int]] = None, highlight_bonds: ~typing.Optional[~typing.List[int]] = None, highlight_atom_colors: ~typing.Optional[~typing.Dict[int, ~PyQt6.QtGui.QColor]] = None, highlight_bond_colors: ~typing.Optional[~typing.Dict[int, ~PyQt6.QtGui.QColor]] = None)¶

Bases: NamedTuple

Variables:

img_format – image format to be returned
width – width of the image
height – height of the image
background_color – background QColor
show_stereo_annotation – whether to label stereochemistry
show_simplified_stereo_annotation – whether to use molecular labels
show_terminal_methyl – whether to render terminal methyl groups
show_wiggly_bonds – whether to render wiggly bonds instead of crossed
aromatic_bond_display – how aromatic bonds should be drawn
wiggly_bonds_to_potential_chiral_centers – Make a wiggly bond to each “unknown” stereo center
show_symbol_for_H_isotopes – whether to show H isotopes
highlight_style – how to highlight atoms and bonds
highlight_atoms – indices of atoms to highlight
highlight_bonds – indices of bonds to highlight
highlight_atom_colors – colors to assign to each atom highlight
highlight_bond_colors – colors to assign to each bond highlight

img_format: Format¶: Alias for field number 0

width: int¶: Alias for field number 1

height: int¶: Alias for field number 2

background_color: QColor¶: Alias for field number 3

show_stereo_annotation: bool¶: Alias for field number 4

show_simplified_stereo_annotation: bool¶: Alias for field number 5

show_terminal_methyl: bool¶: Alias for field number 6

show_wiggly_bonds: bool¶: Alias for field number 7

aromatic_bond_display: AromaticBondDisplay¶: Alias for field number 8

wiggly_bonds_to_potential_chiral_centers: bool¶: Alias for field number 9

show_symbol_for_H_isotopes: bool¶: Alias for field number 10

highlight_style: ColoringStyle¶: Alias for field number 11

highlight_atoms: Optional[List[int]]¶: Alias for field number 12

highlight_bonds: Optional[List[int]]¶: Alias for field number 13

highlight_atom_colors: Optional[Dict[int, QColor]]¶: Alias for field number 14

highlight_bond_colors: Optional[Dict[int, QColor]]¶: Alias for field number 15

schrodinger.livedesign.draw.set_rgroup_highlight(match_mol: Mol, rgroup_decomp: Dict[str, Mol], options: Optional[ImageGenOptions] = None) → ImageGenOptions¶

Sets the highlighting to use for each atom and bond according to which of the rgroups or core the atom/bond belongs to.

Parameters:

mol – molecule to highlight rgroup decoposition of
rgroup_decomp – core and rgroups from rgroup decomposition
options – image generation options to update

Returns:

options with updated atoms/bonds to highlight

schrodinger.livedesign.draw.set_highlight(mol: Mol, highlight_mol: Mol, substructure_options: Optional[QueryOptions] = None, options: Optional[ImageGenOptions] = None) → ImageGenOptions¶

Sets the atoms and bonds that match a specified highlight core.

Parameters:

mol – query molecule
highlight_mol – core to highlight matches of
substructure_options – substructure matching options
options – image generation options to update

Returns:

options with updated atoms/bonds to highlight

schrodinger.livedesign.draw.assign_highlight_options(draw_opts: ImageGenOptions, sk_opts: RenderOptions)¶: Maps the colors set on the ImageGenOptions object to a RenderOptions object

schrodinger.livedesign.draw.to_RenderOptions(draw_options: ImageGenOptions) → RenderOptions¶

Parameters:: draw_options – input options defined in this module
Returns:: translated sketcher compatible RenderOptions

schrodinger.livedesign.draw.draw_image(mol: Union[Mol, ChemicalReaction], options: Optional[ImageGenOptions] = None) → bytes¶

Generates an image from an RDKit molecule or reaction

Parameters:

mol – molecule or reaction to get image of
options – image generation options

Returns:

generated image as a string (SVG) or as bytes (PNG)