From chemistry-request@www.ccl.net Tue Sep  5 13:02 EDT 1995
Message-Id: <9509051552.AA06711@cherwell.com>
Date: Tue, 05 Sep 1995 16:52:14 +0100
To: chemistry@ccl.net
From: adam@cherwell.com (Adam Hodgkin)
Subject: CCL:M:Cherwell Scientific announces MOL2MOL


MOL2MOL -- 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 over twenty 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, which is necessary for converting simpler
formats to SYBYL, HyperChem or PCMODEL files, for example.

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 file
conversion and molecule
inspection.

     *  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 etc)
     *  Simple correction of atom or bond types
     *  In the case of problems an ASCII editor for manual corrections of
input or output file
     *  Batch process for files of similar type
     *  Text window to follow the conversion process.


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


ALCHEMY I-III                 *RW
SYBYL MOL and MOL2            *RW
CPSS, ISIS mol                *RW
MOLIDEA                       *RW
Desktop Molecular Modeller    *RW
PCMODEL                       *RW
HyperChem                     *RW
MOBY (Cartesian)              *RW
Beilstein  Rosdal             *R
ChemDraft (Cartesian)         *RW
ChemWindow (mol)              *RW
Brookhaven PDB                *RW
Z matrix,      free format   #*RW
               AMPAC          *RW
               MOPAC          *RW
X-ray fractional    
          CIF                 *R
          Cambridge FDAT      *R
          Cambridge MODEL     *R
          user's free format  #R
Cartesian free format         #R
PLUTO                           W
PLT                             W
WIMP (.ftr)                     W
Schakal                         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 programs not
included in the above table use common formats (ChemDraw, ChemX, MPG,
Insight, etc.). MOL2MOL will continue to be developed to accept or write new
file formats (MacroModel, MDL V3000,
Insight, ChemDraw CT, Xmol, POV-Ray etc)
     
System requirements: IBM PC with Windows 3.1, 4 MB RAM, maths coprocessor.
We are posting a free demo version to the CCL archives. For more information
contact:


in USA and Canada:
Cherwell Scientific 
744 San Antonio Road #27A, Palo Alto, CA 94303
Tel: (415) 852 0720      Fax: (415) 852 0723
e-mail: mol2mol-usa@cherwell.com

in Germany, Austria and Switzerland:
Cherwell Scientific 
c/o CHEM Research GmbH, Hamburger Allee 26-28
D-60486 Frankfurt
Tel: 069 970841-11       Fax: 069 970841-41
e-mail: mol2mol-d@cherwell.com

UK and Rest of World Address:
Cherwell Scientific 
The Magdalen Centre, Oxford Science Park
Oxford, OX4 4GA
Tel: +44 (0)1865 784800  Fax: +44 (0)1865 784801
e-mail: mol2mol@cherwell.com

---                                                                   ---
     Adam Hodgkin                    |  e-mail:   adam@cherwell.com
     Managing Director               |  Phone:    +44 (0)1865 784800
     Cherwell Scientific Publishing  |  Fax:      +44 (0)1865 784801
     Oxford                          |  http://www.cherwell.com/cherwell
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