Changeset 5a479d for src/Python/PythonScripting_impl.hpp

Timestamp:

Jan 24, 2024, 4:53:03 PM (21 months ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Candidate_v1.7.0, stable

Children:

d203d1e

Parents:

d083cc

git-author:

Frederik Heber <frederik.heber@…> (01/22/24 22:21:29)

git-committer:

Frederik Heber <frederik.heber@…> (01/24/24 16:53:03)

Message:

Added python actions to generate all graph6 strings.

• graph6 strings don't take permutations in the adjacency matrix into account. Hence, we are going through every permutation of non-hydrogens and generate the respective graph6 string.

File:

• src/Python/PythonScripting_impl.hpp (modified) (2 diffs)

src/Python/PythonScripting_impl.hpp

@@ -110 +110 @@
       "returns list of elements over the nodes of the graph of the current selected set of atoms."
   );
+  boost::python::def< MoleCuilder::detail::stringVec() >(
+      "getAllGraph6Strings",
+      MoleCuilder::detail::module_getAllGraph6Strings,
+      "returns chemical graphs of the current selected set of atoms as graph6 representation with all non-hydrogen atom permutations."
+  );
+  boost::python::def< MoleCuilder::detail::stringVec() >(
+      "getAllElementListAsStrings",
+      MoleCuilder::detail::module_getAllElementListAsStrings,
+      "returns lists of elements over the nodes of the graph of the current selected set of atoms with all non-hydrogen atom permutations."
+  );
   boost::python::def< MoleCuilder::detail::doubleVec() >(
       "getBoundingBox",
@@ -183 +193 @@
       .def("__iter__", boost::python::iterator< std::vector< std::vector< double > > >())
       .def("__repr__", &MoleCuilder::PythonTypes::vec_item< std::vector< std::vector< double > > >::toStringRepr)
+  ;
+  // positions
+  boost::python::class_< std::vector< std::string > >("PythonType_stringVec")
+      .def("__len__", &std::vector< std::string >::size)
+      .def("clear", &std::vector< std::string >::clear)
+      .def("append", &MoleCuilder::PythonTypes::vec_item< std::vector< std::string > >::add,
+            boost::python::with_custodian_and_ward<1, 2>()) // let container keep value
+      .def("__getitem__", &MoleCuilder::PythonTypes::vec_item< std::vector< std::string > >::get,
+           boost::python::return_value_policy<boost::python::copy_non_const_reference>())
+      .def("__setitem__", &MoleCuilder::PythonTypes::vec_item< std::vector< std::string > >::set,
+           boost::python::with_custodian_and_ward<1,2>()) // to let container keep value
+      .def("__delitem__", &MoleCuilder::PythonTypes::vec_item< std::vector< std::string > >::del)
+      .def("__iter__", boost::python::iterator< std::vector< std::string > >())
+      .def("__repr__", &MoleCuilder::PythonTypes::vec_item< std::vector< std::string > >::toStringRepr)
   ;