Changeset 5061d9 for tests/regression/Graph

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-"

Location:

tests/regression/Graph

Files:

• ChemicalSpaceEvaluator/testsuite-graph-chemical-space-evaluator.at (moved) (moved from tests/regression/Graph/ChemicalSpaceEvaluator/testsuite-chemical-space-evaluator.at )
• PrintSelectedAtomsAsGraphString/pre/test.data (added)
• PrintSelectedAtomsAsGraphString/testsuite-graph-print-selected-atoms-as-graphstring.at (added)
• testsuite-graph.at (modified) (1 diff)

tests/regression/Graph/testsuite-graph.at

@@ -35 +35 @@
 
 # evaluate the chemical space of a given graph
-m4_include([Graph/ChemicalSpaceEvaluator/testsuite-chemical-space-evaluator.at])
+m4_include([Graph/ChemicalSpaceEvaluator/testsuite-graph-chemical-space-evaluator.at])
+
+# print selected atoms as graph6
+m4_include(Graph/PrintSelectedAtomsAsGraphString/testsuite-graph-print-selected-atoms-as-graphstring.at)