Changeset 5a479d for src/Python/getGraph6String.cpp

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/getGraph6String.cpp (modified) (2 diffs)

src/Python/getGraph6String.cpp

@@ -39 +39 @@
 #include "CodePatterns/Assert.hpp"
 #include "CodePatterns/Log.hpp"
+#include <algorithm>
 #include <string>
 
+#include "Element/element.hpp"
 #include "Graph/Graph6Writer.hpp"
 #include "World.hpp"
@@ -68 +70 @@
   return output.str();
 }
+
+MoleCuilder::detail::stringVec MoleCuilder::detail::module_getAllGraph6Strings()
+{
+  /*
+   * Returns all graph6 representation by creating all permutations
+   * of the non-hydrogen atoms.
+   */
+  std::vector<const atom *> selected_atoms = World::getConstInstance().getSelectedAtoms();
+  // split set into hydrogen and non-hydrogen
+  const std::vector<const atom *>::iterator partitioner =
+    std::partition(selected_atoms.begin(), selected_atoms.end(), [](const atom * walker) { return walker->getElement().getAtomicNumber() != (atomicNumber_t)1; });
+  std::sort(selected_atoms.begin(), partitioner);
+  MoleCuilder::detail::stringVec returnlist;
+  do {
+    Graph6Writer writer(selected_atoms);
+    std::stringstream output;
+    writer.write_graph6(output);
+    returnlist.push_back(output.str());
+  } while(std::next_permutation(selected_atoms.begin(), partitioner));
+
+  return returnlist;
+}
+
+MoleCuilder::detail::stringVec MoleCuilder::detail::module_getAllElementListAsStrings()
+{
+  /*
+   * Returns non-hydrogen element lists by creating all permutations
+   * of the non-hydrogen atoms.
+   */
+  std::vector<const atom *> selected_atoms = World::getConstInstance().getSelectedAtoms();
+  // split set into non-hydrogen and hydrogen
+  const std::vector<const atom *>::iterator partitioner =
+    std::partition(selected_atoms.begin(), selected_atoms.end(), [](const atom * walker) { return walker->getElement().getAtomicNumber() != (atomicNumber_t)1; });
+  std::sort(selected_atoms.begin(), partitioner);
+  MoleCuilder::detail::stringVec returnlist;
+  do {
+    Graph6Writer writer(selected_atoms);
+    std::stringstream output;
+    writer.write_simple_elementlist(output);
+    returnlist.push_back(output.str());
+  } while(std::next_permutation(selected_atoms.begin(), partitioner));
+
+  return returnlist;
+}