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__()

Initialize self. See help(type(self)) for accurate signature.

getSupportedFormats()

generate(smiles, image, format=None)

Generating 2D image file from SMILES string :type smiles: string :param smiles: SMILES string representing molecule structure. :type image: string :param image: The output image file name of 2D structure. :type format: string :param format: 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__()

Initialize self. See help(type(self)) for accurate signature.

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)

generate(smiles, image, format=None)

Generating 2D image file from SMILES string :type smiles: string :param smiles: SMILES string representing molecule structure. :type image: string :param image: The output image file name of 2D structure. :type format: string :param format: output format of the image file. By default,

the output format will be deduced from the output image file name.

getSupportedFormats()

register(format, generator)

setCoorGenMode(mode)