Methods
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__init__
disconnect_something
disconnect_something_simple
get_smiles
get_structure
read_smiles
recode_oasa_to_smiles_bond
set_structure
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__init__
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__init__ ( self, structure=None )
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disconnect_something
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disconnect_something (
self,
mol,
start_from=None,
)
returns (broken edge, resulting mol, atom where mol was disconnected, disconnected branch)
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disconnect_something_simple
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disconnect_something_simple (
self,
mol,
start_from=None,
)
returns (broken edge, resulting mol, atom where mol was disconnected, disconnected branch)
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get_smiles
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get_smiles ( self, mol )
Exceptions
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oasa_exceptions.oasa_not_implemented_error( "SMILES", "Cannot encode disconnected compounds, such as salts etc." )
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get_structure
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get_structure ( self )
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read_smiles
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read_smiles ( self, text )
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recode_oasa_to_smiles_bond
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recode_oasa_to_smiles_bond ( self, b )
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set_structure
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set_structure ( self, structure )
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