Functions
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file_to_mol
generate_inchi
mol_to_file
mol_to_text
text_to_mol
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file_to_mol
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file_to_mol ( f )
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generate_inchi
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generate_inchi (
m,
program=None,
fixed_hs=False,
)
Exceptions
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oasa_inchi_error( "InChI program did not create any output InChI" )
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mol_to_file
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mol_to_file ( mol, f )
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mol_to_text
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mol_to_text (
mol,
program=None,
fixed_hs=False,
)
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text_to_mol
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text_to_mol (
text,
include_hydrogens=True,
mark_aromatic_bonds=False,
calc_coords=1,
)
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Classes
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