Molecular structure drawing

DRAW_SETTING

Default setting parameters of the molecule drawing canvas.

Required fields

• :display_terminal_carbon(Bool) whether to display terminal C atom or not
• :double_bond_notation(Symbol)
  • :alongside: all double bonds are represented as a carbon skeleton and a segment alongside it.
  • :dual: all double bonds are represented as two equal length parallel segments.
  • :chain: :dual for chain bonds and :alongside for ring bonds
  • :terminal: :dual for terminal bonds (adjacent to degree=1 node) and :alongside for others (default)
• :atomcolor(Dict{Symbol,Color}) atom symbol and bond colors for organic atoms
• :defaul_atom_color(Dict{Symbol,Color}) colors for other atoms

atomcolor(mol::GraphMol; setting=DRAW_SETTING) -> Vector{Color}

Return atom colors for molecule 2D drawing

chargesign(charge::Int) -> String

Get a charge sign.

draw2d!(canvas::Canvas, mol::UndirectedGraph;
        setting=copy(DRAW_SETTING), recalculate=false)

Draw molecular image to the canvas.

isatomvisible(mol::GraphMol; setting=DRAW_SETTING) -> Vector{Bool}

Return whether the atom is visible in the 2D drawing.

drawsvg(mol::GraphMol, width::Int, height::Int)

Generate molecular structure image as a SVG format string.

width and height specifies the size of the image (width and height attribute of svg tag).

initcanvas!(canvas::Canvas, mol::GraphMol)

Move and adjust the size of the molecule for drawing.