schrodinger.application.report2d module

Utilities for generating PDF and HTML 2D report files.

Copyright Schrodinger, LLC. All rights reserved.

class schrodinger.application.report2d.StructInfo(pic, width, height, labels, title)

Bases: object

Stores information that is needed to draw a structure to PDF/HTML. This includes the QPicture or image file path, picture dimentions, lables, and structure title.

__init__(pic, width, height, labels, title)
class schrodinger.application.report2d.PicturePrinter(printer, pictures, num_cols, max_scale_factor)

Bases: object

Class for drawing structure pictures to a QPrinter for generating PDFs.

PAGE_MARGIN = 10
CELL_PADDING = 10
__init__(printer, pictures, num_cols, max_scale_factor)
Parameters

  • printer (QPrinter instance) – PDF printer to draw the pictures to.

  • pictures (List of StructInfo instances.) – Pictures to draw for each structure.

  • num_cols (int) – Number of columns to create in the PDF.

  • max_scale_factor (float) – This setting will set the limit on shrinking of smaller structures. So that, for example, benzenes never take up the whole image.

run()

Execute the drawing.

class schrodinger.application.report2d.Report2D

Bases: object

__init__()
warning(msg)
generatePdf(sts, num_sts, outfile)
Generates a PDF document from the structures returned by the specified

Structures iterator.

Parameters

  • sts – Iterator that yields Structure objects. You can pass structure.StructureReader(<file>)

  • num_sts – Number of structures

  • outfile – Name of the file to generate (must end with .pdf)

generateHtml(sts, num_sts, outfile)

Generates an HTML document from the structures returned by the specified Structures iterator.

Parameters

  • sts – Iterator that yields Structure objects. You can pass structure.StructureReader(<file>)

  • num_sts – Number of structures

  • outfile – Name of the file to generate (must end with .html)

generateXls(sts, num_sts, outfile)

Generates an Excel spreadsheet, which is basically just like HTML file, but with a different exteion and only one structure per row.

Parameters

  • sts – Iterator that yields Structure objects. You can pass structure.StructureReader(<file>)

  • num_sts – Number of structures

  • outfile – Name of the file to generate (must end with .html)