From chemistry-request: at :ccl.net Wed Sep  1 01:44:28 2004
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From: "Raju Vishwanathan" <raju.v=at=sysarris.soft.net>
To: <CHEMISTRY=at=ccl.net>
Subject: Problem encountered in Marvin Editor
Date: Wed, 1 Sep 2004 12:22:46 +0530
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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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