Subject: External Fields in COMFA

From: "Giulio Vistoli" <[email-masked]>
Date: Mon, 17 Apr 2000 11:49:28 +0200

Dear CCLers,
I want to import an external home made field in Sybyl spreadsheet to perform
a COMFA analysis. My field is calculated using a preexisting region (.rgn
file) storing all values in a formatted ASCII file (.fld). I convert this
file into binary .efu file and I add it to spreadsheet with MSS ->
AutoFill -> COMFA as external field. I make this procedure for each
compound, but the shown cell value is always zero.
Is there any mistake in my procedure ?
Thank you in advance

        Giulio Vistoli

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From: Markus Boehm <[email-masked]>
Date: Mon, 17 Apr 2000 14:50:17 +0200

> Is there any mistake in my procedure ?

The best way to import external fields under Sybyl is via
QSAR COMFA FIELD IMPORT (see Tripos Bookshelf)
Therefore you need a specially formatted ASCII file (acnt file) which
is converted into a field file. After that you can import these files with
QSAR TABLE ENTER CELL ... and
QSAR TABLE EVALUATE NEW_ONLY
It is normal if the cells values show always zero. Only internal
CoMFA fields have values not equal zero.

Markus Boehm