Subject: Re: CCL:mol2 file

From: "Tamas Gunda" <[email-masked]>
Date: Mon, 31 May 1999 15:15:35 +1

> Dear all,
> Does anybody know the structure of mol2 files (Tripos)?
> I am interested in charges. 
> How to add them?
> Jolanta

The mol2 files contain the charges as the last entry of the atom data
lines:

@<TRIPOS>ATOM
    1 C1  -2.3368  -0.9549  -0.4715   C.3    1 <1>    -0.0960
    2 C2  -1.4847  -1.6016   0.6089   C.3    1 <1>    -0.1497
    3 C3  -0.0512  -1.1196   0.5909   C.3    1 <1>    -0.1485
 ....

You can obtain a description of the Sybyl mol2 format from:

http://www.tripos.com/TechBriefs/mol2_format/mol2.html

best regards

Tamas Gunda

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   Dr Tamas E. Gunda                   phone: (+36-52) 316666-2479
   Research Group of Antibiotics       fax  : (+36-52) 310936
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