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<HTML
><HEAD
><TITLE
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CLASS="ARTICLE"
BGCOLOR="#FFFFFF"
TEXT="#000000"
LINK="#0000FF"
VLINK="#840084"
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><DIV
CLASS="ARTICLE"
><DIV
CLASS="SECT1"
><H1
CLASS="SECT1"
><A
NAME="JOELIB.DESCRIPTOR"
></A
>Descriptor</H1
><DIV
CLASS="SECT2"
><H2
CLASS="SECT2"
><A
NAME="JOELIB.DESCRIPTORS.GRAPHPOTENTIALS"
></A
>Graph potentials</H2
><P
>Graph potentials [<A
HREF="bibliography.html#WY96"
>wy96</A
>] or rotational symmetry descriptor. Only the connection table
is needed to calculate the external rotational symmetry, or topological equivalent atoms.
<DIV
CLASS="EQUATION"
><A
NAME="AEN8"
></A
><P
><B
>Equation 1. Graph potentials</B
></P
><DIV
CLASS="MEDIAOBJECT"
><P
><IMG
SRC="formulas/graphpotentials_1.gif"
ALIGN="CENTER"></P
></DIV
></DIV
>
where <SPAN
CLASS="bold"
><B
CLASS="EMPHASIS"
>v<SUB
>i</SUB
></B
></SPAN
> is the valence (vertex degree) of the atom
<SPAN
CLASS="bold"
><B
CLASS="EMPHASIS"
>i</B
></SPAN
>.</P
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