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schwede
openstructure
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dc9bbaf9
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dc9bbaf9
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1 year ago
by
Xavier Robin
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doc: SCHWED-6002 document missing values
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modules/conop/doc/compoundlib.rst
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modules/conop/doc/compoundlib.rst
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@@ -156,7 +156,8 @@ build the compound library manually.
.. attribute:: inchi
The InChI code of this compound, e.g '1S/H2O/h1H2' for water.
The InChI code of this compound, e.g '1S/H2O/h1H2' for water, or an empty
string if missing.
Read-only.
:type: :class:`str`
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@@ -164,13 +165,16 @@ build the compound library manually.
.. attribute:: inchi_key
The InChIKey of this compound, e.g.
'XLYOFNOQVPJJNP-UHFFFAOYSA-N' for water. Read-only.
'XLYOFNOQVPJJNP-UHFFFAOYSA-N' for water, or an empty string if missing.
Read-only.
:type: :class:`str`
.. attribute:: smiles
The SMILES string of this compound, e.g 'O' for water. Read-only.
The SMILES string of this compound, e.g 'O' for water, or an empty string
if missing. Read-only.
The string is read from the canonical SMILES produced by the
OpenEye OEToolkits.
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