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Unverified Commit 45f188de authored by Xavier Robin's avatar Xavier Robin
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doc: SCHWED-6002 add SMILES

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modules/conop/doc/compoundlib.rst
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...@@ -167,6 +167,14 @@ build the compound library manually. ...@@ -167,6 +167,14 @@ build the compound library manually.
'XLYOFNOQVPJJNP-UHFFFAOYSA-N' for water. Read-only. 'XLYOFNOQVPJJNP-UHFFFAOYSA-N' for water. Read-only.
:type: :class:`str` :type: :class:`str`
.. attribute:: smiles
The SMILES string of this compound, e.g 'O' for water. Read-only.
The string is read from the canonical SMILES produced by the
OpenEye OEToolkits.
:type: :class:`str`
.. class:: AtomSpec .. class:: AtomSpec
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