diff options
Diffstat (limited to 'R/chent.R')
| -rw-r--r-- | R/chent.R | 24 |
1 files changed, 19 insertions, 5 deletions
@@ -35,6 +35,7 @@ #' @field pubchem List of information retreived from PubChem #' @field rdkit List of information obtained with RDKit, if installed and #' configured for use with PythonInR +#' @field svg SVG code #' @field Picture Graph as a \code{\link{picture}} object obtained using grImport #' @field Pict_font_size Font size as extracted from the intermediate PostScript file #' @field pdf_height Height of the MediaBox in the pdf after cropping @@ -52,6 +53,7 @@ chent <- R6Class("chent", mw = NULL, pubchem = NULL, rdkit = NULL, + svg = NULL, Picture = NULL, Pict_font_size = NULL, pdf_height = NULL, @@ -174,19 +176,31 @@ chent <- R6Class("chent", } } - # Create a grImport Picture + # Create an SVG representation PythonInR::pyImport("Draw", from = "rdkit.Chem") + PythonInR::pyImport("rdMolDraw2D", from = "rdkit.Chem.Draw") + PythonInR::pyImport("rdDepictor", from = "rdkit.Chem") + PythonInR::pyExec("rdDepictor.Compute2DCoords(mol)") + PythonInR::pyExec("d2d = rdMolDraw2D.MolDraw2DSVG(200,250)") + PythonInR::pyExec("d2d.DrawMolecule(mol)") + PythonInR::pyExec("d2d.FinishDrawing()") + self$svg <- PythonInR::pyGet("d2d.GetDrawingText()") + svgfile <- tempfile(fileext = ".svg") + writeLines(self$svg, svgfile) + + # Convert to PostScript, remembering size properties psfile <- tempfile(fileext = ".ps") - xmlfile <- tempfile(fileext = ".xml") - cmd <- paste0("Draw.MolToFile(mol, '", psfile, "')") - PythonInR::pyExec(cmd) + suppressMessages(grConvert::convertPicture(svgfile, psfile)) ps_font_line <- grep("Tm$", readLines(psfile), value = TRUE)[1] ps_font_size <- gsub(" .*$", "", ps_font_line) - self$Pict_font_size = as.numeric(ps_font_size) + + # Read in to create Picture + xmlfile <- tempfile(fileext = ".xml") PostScriptTrace(psfile, outfilename = xmlfile) unlink(paste0("capture", basename(psfile))) self$Picture <- readPicture(xmlfile) + unlink(c(xmlfile, psfile, svgfile)) } }, get_chyaml = function(repo = c("wd", "local", "web"), |