Subject: Mol2Mol 5.0

From: "Tamas E. Gunda" <[email-masked]>
Date: Mon, 31 Mar 2003 18:41:52 +0100

Dear CCL Members,

    The new 5.0 version of the molecule file conversion,
manipulation and utility program Mol2Mol is now available
> from http://web.interware.hu/frenzy/mol2mol as trial or
shareware version.
    The current version of Mol2Mol recognizes, and interconverts
about 40 different file formats (including subtypes).
 It can slice multiple structural files to single ones (such 
as PDB models or MDL SD files to single ones) and vice versa
in several variations. Support for four PDB subformats.
(with 1-2-3 bonds).

    Some new features:
 User defined totally free format (Cartesian, Z-matrix or
polar; read & write)
 Tinker format (read);
 MDL rxn and rdf (read);

 Renumbering of molecules by several options;
 Assigning of H-bonds;
 Several new rotation and translation methods (turn selected atoms into
 plane, selected bond parallel with axis etc.);
 Calculation of the bounding box of the molecule;
 Selection/coloring of peptides by helix/sheet/turn in PDB files 
and POV-ray output;
 Adding of hydrogens: orientations of the water molecules are
now randomized;

 and many more.

     It contains a simple graphical display module to inspect the
currently loaded molecule. It possesses chemical intelligence
for recognizing detailed atom types, hybridization and chemical
environments, which is necessary for converting simpler formats
(like X-ray crystallographic files) to more advanced ones,
or when hydrogen atoms are automatically to be added. Calculation
of pyramidalities, ring puckerings, checking for mistakes in
protein backbones.
   Mol2Mol is a very handy set of tools for everybody dealing with
molecular modelling.
   It is impossible to write here all of the features of Mol2Mol,
but have a look at its home page:

http://web.interware.hu/frenzy/mol2mol

POV-Ray fans may also have a look at above or:
http://dragon.klte.hu/~gundat/povraya.htm 

The program is available as 30 days unrestricted trial version or
as shareware version. 

Dr. Tamas E. Gunda
[email-masked]