schrodinger.application.desmond.image_generator module¶
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class
schrodinger.application.desmond.image_generator.
ImageGenerator
¶ Bases:
object
A base class to generate 2D structure image file from SMILES
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__init__
()¶ Initialize self. See help(type(self)) for accurate signature.
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getSupportedFormats
()¶
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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.
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register
(format, generator)¶
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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.
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__init__
()¶ Initialize self. See help(type(self)) for accurate signature.
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setBoundingRect
(x, y, width, height)¶
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smiles2mol
(smiles)¶
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mol2svg
(mol, svg_fname)¶
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smiles2svg
(smiles, svg_fname)¶
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mol2image
(mol, image_fname, hl_atoms=[], hl_bonds=[])¶
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smiles2image
(smiles, image_fname)¶
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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.
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getSupportedFormats
()¶
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register
(format, generator)¶
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setCoorGenMode
(mode)¶
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