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>
This commit is contained in:
badisa
2025-09-18 08:41:16 -06:00
committed by GitHub
parent d12932f13e
commit d392c755b7
4 changed files with 12 additions and 7 deletions

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@@ -224,7 +224,7 @@ struct rgroupdecomp_wrapper {
.export_values();
python::enum_<RDKit::RGroupCoreAlignment>("RGroupCoreAlignment")
// DEPRECATED, remove the folowing line in release 2021.03
// DEPRECATED, remove the following line in release 2021.03
.value("None", RDKit::NoAlignment)
.value("NoAlignment", RDKit::NoAlignment)
.value("MCS", RDKit::MCS)
@@ -287,7 +287,7 @@ struct rgroupdecomp_wrapper {
" - doTautomers: match all tautomers of a core against each "
"input structure\n"
" - doEnumeration: expand input cores into enumerated mol bundles\n"
" -allowMultipleRGroupsOnUnlabelled: permit more that one rgroup to "
" - allowMultipleRGroupsOnUnlabelled: permit more than one rgroup to "
"be attached to an unlabelled core atom";
python::class_<RDKit::RGroupDecompositionParameters>(
"RGroupDecompositionParameters", docString.c_str(),
@@ -350,7 +350,7 @@ struct rgroupdecomp_wrapper {
&RDKit::RGroupDecompositionParameters::includeTargetMolInResults);
python::class_<RDKit::RGroupDecompositionHelper, boost::noncopyable>(
"RGroupDecomposition", docString.c_str(),
"Class for doing RGroupDecomposition",
python::init<python::object>(
python::args("self", "cores"),
"Construct from a molecule or sequence of molecules"))
@@ -398,7 +398,7 @@ struct rgroupdecomp_wrapper {
" columns[rgroup_label] = [ mols_or_smiles ]\n");
docString =
"Decompose a collecion of molecules into their Rgroups\n"
"Decompose a collection of molecules into their Rgroups\n"
" ARGUMENTS:\n"
" - cores: a set of cores from most to least specific.\n"
" See RGroupDecompositionParameters for more details\n"
@@ -408,6 +408,9 @@ struct rgroupdecomp_wrapper {
"molecules [default: False]\n"
" - asRows: return the results as rows (default) otherwise return "
"columns\n"
" - options: RGroupDecompositionParameters object that defines "
"the parameters for the decomposition.\n"
" See RGroupDecompositionParameters for defaults\n"
"\n"
" RETURNS: row_or_column_results, unmatched\n"
"\n"

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@@ -270,8 +270,10 @@ The RDKit docs support inclusion of Sphinx doctests to allow the result of a cod
#### Build the Documentation
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`:
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`:
```
# run doxygen
cd $RDBASE/Code/ && doxygen doxygen/doxygen.config
cd $RDBASE/Docs/Book
```

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@@ -8,7 +8,7 @@ PAPER =
BUILDDIR = _build
# Created by running doxygen in the $RDBASE/Code directory as follows:
# doxygen doxygen.config
# doxygen doxygen/doxygen.config
CPPAPIDOCSHOME = $(RDBASE)/Code/docs
# Internal variables.

View File

@@ -8,7 +8,7 @@ PAPER =
BUILDDIR = _build
# Created by running doxygen in the $RDBASE/Code directory as follows:
# doxygen doxygen.config
# doxygen doxygen/doxygen.config
CPPAPIDOCSHOME = $(RDBASE)/Code/docs
# Internal variables.