SMILES representation of a Structure that is returned by SmilesReader
and SmilesCsvReader. When written to a SMILES-formatted file, properties
other than the title are not retained.
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| __init__(self,
pattern,
properties=None) |
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__str__(self)
Return a string representation of this structure. |
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write(self,
filename)
Write the structure to a SMILES formatted file. |
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append(self,
filename)
Append the structure to a SMILES formatted file. |
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| _writeSmilesCsv(self,
filename,
append) |
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getDistortedStructure(self)
Return a (potentially distorted) Structure object for this SMILES. |
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| _setSmilesTitle(self,
title) |
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