2D to 3D conversion



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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