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-<HTML
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-><A
-NAME="JOELIB.ALGORITHMS.MORGAN"
-></A
->Morgan: Unique atom numbering</H1
-><P
->Algorithm to get a unique numbering for molecules (graphs) [<A
-HREF="bibliography.html#MOR65"
->mor65</A
->].
-<DIV
-CLASS="FIGURE"
-><A
-NAME="JOELIB.ALGORITHMS.MORGAN.LABELING.PSEUDOCODE"
-></A
-><P
-><B
->Figure 1. Pseudocode for the Morgan labeling algorithm</B
-></P
-><PRE
-CLASS="PROGRAMLISTING"
->label each atom with its degree;
-labels=count the number of different labels;
-hasNTchanged=5;
-for all time
- label each atom with sum of label+all neighbor labels;
- actLabels=count the number of different labels;
- if actLabels equal labels then
- decrement hasNTchanged;
- if hasNTchanged is zero break loop;
- fi
-rof</PRE
-></DIV
->
-The sloppy breaking criteria is necessary, because it's possible that the number of different labels can be
-constant for only two iterations. But that's not so interesting, let's continue with the
-renumbering part of the Morgan algorithm. As you can see, it's possible, that 'symmetric' atoms in the
-molecule will have same labels. Is there now a possibility to solve these 'labeling/renumbering' ties ?
-Yes, additional informations, like bond order and element number can be used for resolving renumbering ties
-or the suggested Jochum-Gasteiger canonical renumbering [<A
-HREF="bibliography.html#TC00"
->tc00</A
->] informations can be used.
-<DIV
-CLASS="FIGURE"
-><A
-NAME="JOELIB.ALGORITHMS.MORGAN.RENUMBERING.PSEUDOCODE"
-></A
-><P
-><B
->Figure 2. Pseudocode for the Morgan renumbering algorithm</B
-></P
-><PRE
-CLASS="PROGRAMLISTING"
->calculate the morgan atom labels;
-start breadth first search from this atom;
-choose node with the highest label and set new atom index to 1;
-repeat
- build deque i of atoms with same BFS traversing number i;
- if deque i contains no equal labels
- renumber atoms in order of decreasing atom labels.
- fi
- else
- try to resolve renumbering tie for the equal labels:
- 1. prefer atom with higher bond order for renumbering
- 2. prefer atom with higher element number for renumbering
- 3. ...
- if tie solved
- renumber atoms in order of decreasing atom labels.
- fi
- else
- show renumbering tie warning;
- esle
- esle
- increment i;
-until all atoms are numbered</PRE
-></DIV
->
-The uniquely renumbered molecule can be used to calculate molecule
-hashcodes and canonical/unique SMILES representations (see ).</P
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