Changeset 5061d9 for doc/userguide

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:

• doc/userguide/userguide.xml (modified) (1 diff)

doc/userguide/userguide.xml

@@ -1354 +1354 @@
         to produce all associated molecules.</para>
         </section>
+        <section xml:id="bond.print-selected-atoms-as-graphstring">
+          <title xml:id="bond.print-selected-atoms-as-graphstring.title">Print selected atoms as graph6 string</title>
+          <para>In the light of  the last section it would also be useful to obtain
+          the graph6 representation of a present set of atoms, e.g., those belonging
+          to a molecule. The following command will print the graph6 string to the
+          console for all currently present atoms.
+          <programlisting>--select-all-atoms \
+  --print-selected-atoms-as-graphstring</programlisting>
+          </para>
+        </section>
       </section>
       <section xml:id="molecule">