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 --- ---