schrodinger.application.desmond.image_generator module

class schrodinger.application.desmond.image_generator.ImageGenerator

Bases: object

A base class to generate 2D structure image file from SMILES

__init__()
getSupportedFormats()
generate(smiles, image, format=None)

Generating 2D image file from SMILES string

Parameters
  • smiles (string) – SMILES string representing molecule structure.

  • image (string) – The output image file name of 2D structure.

  • format (string) – output format of the image file. By default, the output format will be deduced from the output image file name.

register(format, generator)
class schrodinger.application.desmond.image_generator.SchrodImageGenerator

Bases: schrodinger.application.desmond.image_generator.ImageGenerator

A class to generate 2D structure image file from SMILES using Schrodinger toolkit.

__init__()
setBoundingRect(x, y, width, height)
smiles2mol(smiles)
mol2svg(mol, svg_fname)
smiles2svg(smiles, svg_fname)
mol2image(mol, image_fname, hl_atoms=[], hl_bonds=[])
smiles2image(smiles, image_fname)
setCoorGenMode(mode)
generate(smiles, image, format=None)

Generating 2D image file from SMILES string

Parameters
  • smiles (string) – SMILES string representing molecule structure.

  • image (string) – The output image file name of 2D structure.

  • format (string) – output format of the image file. By default, the output format will be deduced from the output image file name.

getSupportedFormats()
register(format, generator)