Subject: Mol2mol 3.2

From: "Tamas Gunda" <[email-masked]>
Date: Sun, 2 Nov 1997 09:29:55 +1

MOL2MOL 3.2 -- an easy-to-use file conversion program for the chemist.

Mol2Mol automatically converts many of the widely used file formats in
chemistry. Running under Windows, Mol2Mol helps you with the
conversion, manipulation and inspection of different molecular
structure files. Currently thirty different molecule file formats are
supported, as well as your own free format ASCII files. Mol2Mol
automatically recognizes the format of most of these files. The
program also helps in capturing co-ordinates from the big output files
of quantum chemistry programs. It possesses some chemical intelligence
for recognizing extended atom and bond types, chemical environments,
or adding hydrogens, which is necessary for converting simpler formats
to SYBYL, HyperChem, MacroModel, Cache, PCMODEL etc files.

Mol2Mol is more than just a file conversion system. It has a number of
features which offer outstanding ease-of-use to a researcher who needs
different tools for molecule inspection.

     *  Simple graphical window to inspect the input molecule with  
standard manipulations (translation, rotation, stereo modes etc.)
     *  Quick calculation of basic geometrical data (distances,
angles, planes, pyramidality, proton-proton and proton-methyl centroid
distances, distance from fitted planes, dihedral angle of planes/rings
etc)
     *  Ring puckering data of 5-9 membered rings
     *  Simple correction of atom or bond types
     *  Adding of hydrogens to X-ray or PDB files
     *  In the case of problems manual corrections of the input or
output file with an ASCII editor
     *  Phi-Psi data of proteins + Ramachandran plot 
     *  Conversion of a peptide to "backbone molecule"
     *  Splitting of multiple structures (e.g. peptides  with more
than one strands) to the individual molecules
     *  Calculation of sterimol parameters
     *  Batch calculation of geometric data from multiple (e.g. 
Macromodel) files and compering them with e.g. NOE data
     *  Batch conversion for files to similar type
     *  Text window to follow the conversion process.

For the time being, MOL2MOL can automatically recognize (R) and write
(W) the following co-ordinate file formats:

ALCHEMY I-III                 *RW
SYBYL MOL and MOL2            *RW
MDL mol                       *RW
MOLIDEA                       *RW
Desktop Molecular Modeller    *RW
PCMODEL                       *RW
HyperChem                     *RW
Macromodel                    *RW
Cache                         *RW
Insight                       *RW
MOBY (Cartesian)              *RW
CACAO                         *RW
Beilstein  Rosdal             *R
ChemDraft (Cartesian)         *RW
Xmol                          *RW
ChemWindow (mol)              *RW
Brookhaven PDB                *RW
Z matrix,      free format   #*RW
               AMPAC         #*RW
               MOPAC         #*RW
               Gaussian      #*RW
X-ray fractional    
          CIF                 *R
          Cambridge FDAT      *R
          Cambridge MODEL     *R
          user's free format   R
Cartesian free format          RW
ChemDraw ct                   *RW
PLUTO                           W
PLT                             W
WIMP (.ftr)                     W
Schakal                         W
MolPic3                       *RW
PovRay                          W

* recognized automatically
# insertion of a marker is necessary when capturing
co-ordinates

Since many of the above programs are also capable of communicating
with others or accepting different database formats (e.g. Protein Data
Bank, CSSR files), the effective range of MOL2MOL is even wider.
Several other programs not included in the above table use common
formats.

System requirements: IBM PC with Windows 3.1/95, 8 MB RAM

Demo version will be available soon from the CompuChem homepage.
For more information contact:

CompuChem
Software Chemie
Vogtherrstr. 10 
74676 Niedernhall - Germany 
Tel: +49 (0)7940-4328 Fax: (0)7940-4304
e-mail: [email-masked]

Or have a look:

Internet: http://www.compuchem.com/neu.htm  

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