Changeset 5061d9 for src/Python/PythonScripting_impl.hpp

Timestamp:

Apr 23, 2021, 9:01:20 PM (5 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Candidate_v1.7.0, stable

Children:

0ec9f5

Parents:

cd79d0

git-author:

Frederik Heber <frederik.heber@…> (04/02/21 09:09:37)

git-committer:

Frederik Heber <frederik.heber@…> (04/23/21 21:01:20)

Message:

Added action to print selected atoms as graph6 string.

• added Graph6Writer heavily inspired from ​https://github.com/adrianN/graph6/blob/master/graph6.hpp
• DOCU: Added to userguide.
• TEST: Added regression test case.
• TEST: Prefixed chemical space evaluator test with "graph-"

File:

• src/Python/PythonScripting_impl.hpp (modified) (1 diff)

src/Python/PythonScripting_impl.hpp

@@ -90 +90 @@
       "Waits until all currently queued actions have been processed."
   );
+  boost::python::def< std::string() >(
+      "getGraph6String",
+      MoleCuilder::detail::module_getGraph6String,
+      "returns chemical graph of the current selected set of atoms as graph6 representation."
+  );
+  boost::python::def< std::string() >(
+      "getElementListAsString",
+      MoleCuilder::detail::module_getElementListAsString,
+      "returns list of elements over the nodes of the graph of the current selected set of atoms."
+  );
   boost::python::def< MoleCuilder::detail::doubleVec() >(
       "getBoundingBox",