Subject: GRID/Golpe

From: Christian Pilger <[email-masked]>
Date: Thu, 8 Mar 2001 23:27:15 +0100

Dear CCLers,

are some people in this list doing QSAR with GRID/Golpe ? If so, maybe you
can help me with the following problem:

I used the binary GRID-kont file (directive LIST -2) and successfully
converted it into a Golpe-dat file (Golpe 4.5). For couriosity, I
generated the same GRID-kont file in ASCII fromat (directive LIST -1) and
compared the output to the former generated dat-file. 

There are two things:

1. In the GRID-ASCII file, the descriptor values are given with a
   precision of 3 decimal places whereas in the Golpe-dat file there are 5
   decimal places. Of course, this would make no difference, if the last
   two digits were 0, but they are not. The way, I understood the
   difference between the values -1 and -2 of the directive LIST from the
   GRID manual is only such, that in one case the output is binary, in the
   other it's ASCII. There is nothing mentioned about a difference in the
   precisions.

2. The order of the descriptors in the Golpe-dat file is different from
   that in the GRID-ASCII file. Is this due to some rearangement of the
   descriptor during the conversion in Golpe ?

Regards,

Christian

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 Dr. Christian Pilger 

    Istituto di Strutturistica Chimica "Giordano Giacomello"
    C.N.R. - Sezione di Trieste
    Area Science Park - Basovizza
    Strada Statale 14 - Km. 163.5
    I-34012 Trieste/Italy

   Tel.: +39+040+226881
   Fax : +39+040+9221126
 e-mail: [email-masked]
 
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