schrodinger.livedesign.draw module¶

class schrodinger.livedesign.draw.Format(value)¶

Bases: enum.Enum

An enumeration.

PNG = 1¶

SVG = 2¶

class schrodinger.livedesign.draw.AromaticBondDisplay(value)¶

Bases: enum.Enum

An enumeration.

KEKULE = 1¶

AROMATIC = 2¶

class schrodinger.livedesign.draw.ImageGenOptions(img_format: schrodinger.livedesign.draw.Format = Format.SVG, aromatic_bond_display: schrodinger.livedesign.draw.AromaticBondDisplay = AromaticBondDisplay.KEKULE, background_color: str = '#ffffff', width: int = 400, height: int = 400, show_stereo_annotation: bool = True, show_simplified_stereo_annotation: bool = True, show_wiggly_bonds: bool = False, show_terminal_methyl: bool = False, highlight_atoms: Optional[List[int]] = None, highlight_bonds: Optional[List[int]] = None, highlight_atom_colors: Optional[List[Dict]] = None, highlight_bond_colors: Optional[List[Dict]] = None)¶

Bases: tuple

Variables

img_format – image format to be returned
aromatic_bond_display – how aromatic bonds should be drawn
background_color – background color as #RRGGBB or #RRGGBBAA
width – width of the image
height – height of the image
show_stereo_annotation – whether to label stereochemistry
show_simplified_stereo_annotation – whether to use molecular labels
show_wiggly_bonds – whether to render wiggly bonds instead of crossed
show_terminal_methyl – whether to render terminal methyl groups
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: schrodinger.livedesign.draw.Format¶: Alias for field number 0

aromatic_bond_display: schrodinger.livedesign.draw.AromaticBondDisplay¶: Alias for field number 1

background_color: str¶: Alias for field number 2

width: int¶: Alias for field number 3

height: int¶: Alias for field number 4

show_stereo_annotation: bool¶: Alias for field number 5

show_simplified_stereo_annotation: bool¶: Alias for field number 6

show_wiggly_bonds: bool¶: Alias for field number 7

show_terminal_methyl: bool¶: Alias for field number 8

highlight_atoms: Optional[List[int]]¶: Alias for field number 9

highlight_bonds: Optional[List[int]]¶: Alias for field number 10

highlight_atom_colors: Optional[List[Dict]]¶: Alias for field number 11

highlight_bond_colors: Optional[List[Dict]]¶: Alias for field number 12

__contains__(key, /)¶: Return key in self.

__len__()¶: Return len(self).

count(value, /)¶: Return number of occurrences of value.

index(value, start=0, stop=9223372036854775807, /)¶

Return first index of value.

Raises ValueError if the value is not present.

schrodinger.livedesign.draw.set_rgroup_highlight(match_mol: rdkit.Chem.rdchem.Mol, rgroup_decomp: Dict[str, rdkit.Chem.rdchem.Mol], options: Optional[schrodinger.livedesign.draw.ImageGenOptions] = None) → schrodinger.livedesign.draw.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: rdkit.Chem.rdchem.Mol, highlight_mol: rdkit.Chem.rdchem.Mol, substructure_options: Optional[schrodinger.rdkit.substructure.QueryOptions] = None, options: Optional[schrodinger.livedesign.draw.ImageGenOptions] = None) → schrodinger.livedesign.draw.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.RRGGBBAA_to_QColor(hex_color: str) → PyQt6.QtGui.QColor¶: Converts #RRGGBBAA to a QColor object, which interprets hex colors as #AARRGGBB (see SHARED-10154). This function also accepts #RRGGBB

schrodinger.livedesign.draw.draw_image(mol: Union[rdkit.Chem.rdchem.Mol, rdkit.Chem.rdChemReactions.ChemicalReaction], options: Optional[schrodinger.livedesign.draw.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)