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Document Options in RGroupDcompose and other minor docs fixes (#8757)
* Adds missing options docstring * Always be cleaning * Fix typos in RGroupDecomposition module * Update documentation on configuring doxygen * Was a step that I couldn't find reference to besides in the Makefile * Undo american spelling of labelling * British spelling appears more consistent * Fix style of RGroupDecompositionParameters parameter * Also fixes a typo * Remove unintentional use of docstring * Was assigning documentation about the parameters to the RGroupDecomposition * Remove empty string * Apply suggestions from code review Co-authored-by: Greg Landrum <greg.landrum@gmail.com> --------- Co-authored-by: Greg Landrum <greg.landrum@gmail.com>
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@@ -224,7 +224,7 @@ struct rgroupdecomp_wrapper {
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.export_values();
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python::enum_<RDKit::RGroupCoreAlignment>("RGroupCoreAlignment")
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// DEPRECATED, remove the folowing line in release 2021.03
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// DEPRECATED, remove the following line in release 2021.03
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.value("None", RDKit::NoAlignment)
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.value("NoAlignment", RDKit::NoAlignment)
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.value("MCS", RDKit::MCS)
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@@ -287,7 +287,7 @@ struct rgroupdecomp_wrapper {
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" - doTautomers: match all tautomers of a core against each "
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"input structure\n"
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" - doEnumeration: expand input cores into enumerated mol bundles\n"
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" -allowMultipleRGroupsOnUnlabelled: permit more that one rgroup to "
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" - allowMultipleRGroupsOnUnlabelled: permit more than one rgroup to "
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"be attached to an unlabelled core atom";
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python::class_<RDKit::RGroupDecompositionParameters>(
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"RGroupDecompositionParameters", docString.c_str(),
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@@ -350,7 +350,7 @@ struct rgroupdecomp_wrapper {
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&RDKit::RGroupDecompositionParameters::includeTargetMolInResults);
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python::class_<RDKit::RGroupDecompositionHelper, boost::noncopyable>(
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"RGroupDecomposition", docString.c_str(),
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"Class for doing RGroupDecomposition",
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python::init<python::object>(
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python::args("self", "cores"),
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"Construct from a molecule or sequence of molecules"))
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@@ -398,7 +398,7 @@ struct rgroupdecomp_wrapper {
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" columns[rgroup_label] = [ mols_or_smiles ]\n");
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docString =
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"Decompose a collecion of molecules into their Rgroups\n"
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"Decompose a collection of molecules into their Rgroups\n"
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" ARGUMENTS:\n"
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" - cores: a set of cores from most to least specific.\n"
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" See RGroupDecompositionParameters for more details\n"
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@@ -408,6 +408,9 @@ struct rgroupdecomp_wrapper {
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"molecules [default: False]\n"
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" - asRows: return the results as rows (default) otherwise return "
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"columns\n"
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" - options: RGroupDecompositionParameters object that defines "
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"the parameters for the decomposition.\n"
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" See RGroupDecompositionParameters for defaults\n"
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"\n"
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" RETURNS: row_or_column_results, unmatched\n"
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"\n"
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@@ -270,8 +270,10 @@ The RDKit docs support inclusion of Sphinx doctests to allow the result of a cod
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#### Build the Documentation
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To preview your changes to the RDKit documentation, build the docs locally. First set up your development environment by following the instructions in [Building RDKit for Development](#building-rdkit-for-development). Then change to the directory `Docs/Book`:
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To preview your changes to the RDKit documentation, build the docs locally. First set up your development environment by following the instructions in [Building RDKit for Development](#building-rdkit-for-development). Then run `doxygen` before changing to the directory `Docs/Book`:
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```
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# run doxygen
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cd $RDBASE/Code/ && doxygen doxygen/doxygen.config
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cd $RDBASE/Docs/Book
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```
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@@ -8,7 +8,7 @@ PAPER =
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BUILDDIR = _build
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# Created by running doxygen in the $RDBASE/Code directory as follows:
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# doxygen doxygen.config
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# doxygen doxygen/doxygen.config
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CPPAPIDOCSHOME = $(RDBASE)/Code/docs
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# Internal variables.
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@@ -8,7 +8,7 @@ PAPER =
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BUILDDIR = _build
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# Created by running doxygen in the $RDBASE/Code directory as follows:
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# doxygen doxygen.config
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# doxygen doxygen/doxygen.config
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CPPAPIDOCSHOME = $(RDBASE)/Code/docs
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# Internal variables.
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