draw_sdf: draw_sdf

Description Usage Arguments Details Value Author(s) Examples

View source: R/draw_sdf.R

Description

Draws an sdf object in the 2D plane using ggplot2 library. Permits customization of bond colors and atom colors.

Usage

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	draw_sdf(sdf, filename = "test.jpg", alpha_edge = 0.5, alpha_node = 1, numbered = FALSE, font_size = 5, node_vertical_offset = 0, node_background_color = FALSE, bgcolor = rgb(1, 1, 1, 1), bgraster = NULL, node_policy = default_node_policy(), edge_policy = default_edge_policy(), bond_dist_offset = 0.05, fmcsR_sdf = NULL)

Arguments

sdf

An instance of a SDF or list of SDFs

filename

Filename to save image to. Defaults to 'test.jpg'. If set to NULL, does not save image.

alpha_edge

alpha of bonds in your image. Defaults to 0.5. 0 is fully transparent, 1 is fully opaque.

alpha_node

alpha of atoms in your image. Defaults to 1.0.

numbered

If 1 or TRUE, displays numbering of atoms at their location. If 2, displays a second numbering style.

font_size

Controls size of text to be displayed at atom locations. Beware when plotting multiple SDFs in one image. Ggplot will still scale fonts as if text is being plotted in one image.

node_vertical_offset

Upward shift of atom text. Upward shit is in SDF units, not ggplot units.

bgcolor

An rgb(r,g,b,alpha) or similar object. produces a background of the specified color.

node_background_color

A common color as a text string (e.g. 'white', 'pink') or an rgb(r,g,b,alpha). Draws a filled circle of the color specified before drawing text over each node.

bgraster

A readPNG object or a path to an object that can be understood using readPNG. Will be used as background.

node_policy

Mapping that defines how atom strings should be displayed. Simplest would be c('default'='black')

edge_policy

Mapping that defines how bonds should be displayed. Simplest is c('default'='black'), though this will display all Hydrogen bonds as well.

bond_dist_offset

Defines space between double or triple bonds, in SDF units.

fmcsR_sdf

A second SDF object to run fmcsR on.

Details

Requires ggplot2. Additional features require grid, gridExtra, fmcsR, or png. Most matrix operations vectorized.

Value

Returns a ggplot2 object. Calling draw_sdf(...) rather than assigning it will result in R trying to print a ggplot2 object.

Author(s)

John A. Sharifi

Examples

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	library(ChemmineR) 		# if not already imported
	data(sdfsample)
	draw_sdf(sdfsample[[1]])

Example output

Saving 6.67 x 6.67 in image

ChemmineR documentation built on Feb. 28, 2021, 2:02 a.m.