Subject: distance from plane

From: "[email-masked]" <[email-masked]>
Date: Thu, 26 Oct 1995 08:47:57 +1

Istvan Enyedy wrote:

> 
> I am looking for a program wich have the following features:
> - can calculate the equation of the plane defined by the 
coordinates of 3
> atoms;
> - can find the distance from an atom to the plane defined above;
> - the program runs on PC or Macintosh.
> 
> Thanks for every help.
> 
> Istvan Enyedy
> [email-masked]

The program Mol2Mol for Windows can do this: 
distance of an atom from the plane or centroid of other atoms,
or two planes selected by 3-3 atoms (e.g. two phenyl rings),
and the program calculates the dihedral angle. Forthcoming 
version of Mol2mol will do it with two fitted planes too.

------------------------------------------------------------------
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, distance from fitted planes 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.

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
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, ChemDr     
System requirements: IBM PC with Windows 3.1, 4 MB RAM, maths 
coprocessor.

For more information contact:

Cherwell Scientific Publ .Ltd
The Magdalen Centre, Oxford Science Park, Oxford, OX4 4GA
Tel: +44 (0)1865 784800	Fax: +44 (0)1865 784801
e-mail: [email-masked]
        [email-masked]
or w3:  http://www.cherwell.com/products/mol2mol

-------------------------------------------------------

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   Research Group of Antibiotics       fax  : (+36-52) 310936
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