Subject: Re: CCL: Problem encountered in Marvin Editor

From: "Tamas E. Gunda" <tgunda/at/puma.unideb.hu>
Date: Wed, 1 Sep 2004 23:18:17 +0100

I do not understand exactly the problem. The coordinates of a  2D molfile,
originating for example from an ISIS sketch, hasn't too much to do with the
3D reality, they are usually kind of arbitrary coordinates. Anyway, you
should contact with ChemAxon, the producer of Marvin.

http://www.chemaxon.com/products.html

Dr. Tamas E. Gunda
Dept. of Pharmaceutical Chemistry
University of Debrecen
POBox 36
H-4010 Debrecen, Hungary

tgunda (AT) puma.unideb.hu

----- Original Message ----- 
From: "Raju Vishwanathan" <raju.v/at/sysarris.soft.net>
To: <CHEMISTRY/at/ccl.net>
Sent: Wednesday, September 01, 2004 7:52 AM
Subject: CCL:Problem encountered in Marvin Editor

> Hi CCL memebers,
>
> I am working on 2D MDL Mol files.
> My existing 2D Mol files were opened in Marvin Editor and again saved it
as
> (.MOL) file. Just curious enough to check the Mol structure file.
> And to my surprise the Co-ordinates for the same structure has changed.
> (Though the structure is the same). I repeated this for my all structures,
> co-ordinates have changed.
>
> Has anybody tried this and already reported. Please let me know.
>
> I repeated this with all my 3D MDL Mol files. The same co-ordinate problem
> is repeating! This has serious implications in 3D descriptors???
> The 3D descriptor values no longer remain the same for the same structure.
>
> I would be glad if you could give your comments and feedback to solve this
> problem!!!!!!!
>
>
> Thanking you,
> Warm Regards,
> Raju Vishwanathan
> Sr. Consultant
> SysArris Software
> # 120 A, Elephant Rock Road,
> III Block, Jayanagar,( Opp to HSBC ATM ).
> Bangalore-560011
> India.
> Tel. No. 91-80-26654965,26655052,26642690,
> Fax No. 91-80-26650374
> <<http://www.sysarris.com/>>
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