Subject: 2D to 3D conversion

From: Suman Chakravarti <[email-masked]>
Date: Mon, 19 Aug 2002 06:30:33 -0700 (PDT)

Dear Dr. Willighagen,

Converting connectivity tables of non ring structures
to 3D coordinates is simple (or at least not as
complicated as rings). This takes only to convert the
connectivity to Z-matrix (internal coordinates) and
then convert the Z-matrix entries to cartesian
coordinates. You can get source codes (which you have
to modify to suite your needs) in Babel web site to
accomplish both of these tasks. For conversion of the
Z matrix to cartesian coordinate the routine is
int2cart(), this is in C. During building the Z matrix
part one should take care to minimize crowding of
atoms.

regards
Suman

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