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A interface to the Chemical Identifier Resolver (CIR). (https://cactus.nci.nih.gov/chemical/structure_documentation).

Usage

cir_img(
  query,
  dir,
  format = c("png", "gif"),
  width = 500,
  height = 500,
  linewidth = 2,
  symbolfontsize = 16,
  bgcolor = NULL,
  antialiasing = TRUE,
  atomcolor = NULL,
  bondcolor = NULL,
  csymbol = c("special", "all"),
  hsymbol = c("special", "all"),
  hcolor = NULL,
  header = NULL,
  footer = NULL,
  frame = NULL,
  verbose = getOption("verbose"),
  ...
)

Arguments

query

character; Search term. Can be any common chemical identifier (e.g. CAS, INCHI(KEY), SMILES etc.)

dir

character; Directory to save the image.

format

character; Output format of the image. Can be one of "png", "gif".

width

integer; Width of the image.

height

integer; Height of the image.

linewidth

integer; Width of lines.

symbolfontsize

integer; Fontsize of atoms in the image.

bgcolor

character; E.g. transparent, white, %23AADDEE

antialiasing

logical; Should antialiasing be used?

atomcolor

character; Color of the atoms in the image.

bondcolor

character; Color of the atom bond lines.

csymbol

character; Can be one of "special" (default - i.e. only hydrogen atoms in functional groups or defining stereochemistry) or "all".

hsymbol

character; Can be one of "special" (default - i.e. none are shown) or "all" (all are printed).

hcolor

character; Color of the hydrogen atoms.

header

character; Should a header text be added to the image? Can be any string.

character; Should a footer text be added to the image? Can be any string.

frame

integer; Should a frame be plotted? Can be on of NULL (default) or 1.

verbose

logical; Should a verbose output be printed on the console?

...

currently not used.

Value

image written to disk

Details

CIR can resolve can be of the following identifier: Chemical Names, IUPAC names, CAS Numbers, SMILES strings, IUPAC InChI/InChIKeys, NCI/CADD Identifiers, CACTVS HASHISY, NSC number, PubChem SID, ZINC Code, ChemSpider ID, ChemNavigator SID, eMolecule VID.

For an image with transparent background use ‘transparent’ as color name and switch off antialiasing (i.e. antialiasing = 0).

Note

You can only make 1 request per second (this is a hard-coded feature).

Examples

if (FALSE) { # \dontrun{
# might fail if API is not available
cir_img("CCO", dir = tempdir()) # SMILES

# multiple query strings and different formats
query = c("Glyphosate", "Isoproturon", "BSYNRYMUTXBXSQ-UHFFFAOYSA-N")
cir_img(query, dir = tempdir(), bgcolor = "transparent", antialising = 0)

# all parameters
query  = "Triclosan"
cir_img(query,
        dir = tempdir(),
        format = "png",
        width = 600,
        height = 600,
        linewidth = 5,
        symbolfontsize = 30,
        bgcolor = "red",
        antialiasing = FALSE,
        atomcolor = "green",
        bondcolor = "yellow",
        csymbol = "all",
        hsymbol = "all",
        hcolor = "purple",
        header = "My funky chemical structure..",
        footer = "..is just so awesome!",
        frame = 1,
        verbose = getOption("verbose"))
} # }