schrodinger.application.desmond.image_generator module

class schrodinger.application.desmond.image_generator.ImageGenerator[source]

Bases: object

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

__init__()[source]
getSupportedFormats()[source]
generate(smiles, image, format=None)[source]

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)[source]
class schrodinger.application.desmond.image_generator.SchrodImageGenerator[source]

Bases: schrodinger.application.desmond.image_generator.ImageGenerator

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

__init__()[source]
setBoundingRect(x, y, width, height)[source]
smiles2mol(smiles)[source]
mol2svg(mol, svg_fname)[source]
smiles2svg(smiles, svg_fname)[source]
mol2image(mol, image_fname, hl_atoms=[], hl_bonds=[])[source]
smiles2image(smiles, image_fname)[source]
setCoorGenMode(mode)[source]
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)