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schwede
openstructure
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599a0dd6
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599a0dd6
authored
1 year ago
by
Xavier Robin
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doc: improve FindCompounds description
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modules/conop/doc/compoundlib.rst
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@@ -73,16 +73,20 @@ built with OST 1.5.0 or later can be loaded.
Lookup one or more compound by SMILES string, InChI code, InChI key or
formula.
The compound library is queried for exact matches. Many SMILES strings
can represent the same compound, so this function is only useful for SMILES
strings coming from the PDB. This is also the case for InChI codes,
although to a lesser extent.
The compound library is queried for exact string matches. Many SMILES
strings can represent the same compound, so this function is only useful
for SMILES strings coming from the PDB (or canonical SMILES from the
OpenEye Toolkits). This is also the case for InChI codes, although to a
lesser extent.
Obsolete compounds will be sorted at the back of the list. However, there
is no guarantee that the first compound is active.
:param query: the string to lookup.
:type query: :class:`string`
:param
ke
y: the
field
into which to look
up the query. One of: "smiles",
:param
b
y: the
key
into which to lookup
for
the query. One of: "smiles",
"inchi_code", "inchi_key" or "formula".
:type
ke
y: :class:`string`
:type
b
y: :class:`string`
:param dialect: the dialect to select for (typically "PDB", or "CHARMM" if
your compound library was built with charmm support).
:type dialect: :class:`string`
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