Subject: Conversion of Wiswesser Line Notations-SUMMARY

From: [email-masked] (Gary Meier)
Date: Fri, 21 Oct 1994 13:00:26 -0600

I recently posed the question:

"I would like to find a program or utility that can translate Wiswesser Line
Notations into some other format.  Does anyone know of a way to
automatically generate, for example, a connection table from an WLN?"

A summary of the replies follows.  Thanks to all who responded.

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MDL markets (or used to market...) a program WLNCT, which was derived
from a program developed at Pomona College, in Al Leo's group.
Your company has used MDL software in the past - you might check if you
have an old copy of WLNCT around.  If not, you could either contact
MDL (phone 800-326-3002, email [email-masked]) or check with Al Leo
(909-621-8452) to see if he has an old copy around.  The original code
from Leo was in PL.             [email-masked]

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MDL used to sell a program called WLNCT which would convert WLNs to MDL
MOL file format.

Jim
+------------------------------------------------------------------------+
|  Jim Bentley, Ph.D.                 ||   Internet:  [email-masked]  |

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I posted a similar query some time ago and found only an obsolete program by
Molecular Design Inc which they still wanted $10K for!!!

Please send me any useful info you obtain.

Cheers,

Dave            [email-masked]
__________________________________________________________________________

   Dr. David A. Winkler                        Voice: 61-3-542-2244

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        Some years ago we used CROSSBOW (developed, I think,
       by Fraser Williams) to convert a large WLN file into
       connection table format. It worked !

       You will probably receive more current information
       from other CCL users, but if not let me know and I
       will follow this up.

       Sue Jackson ([email-masked])

       Head of Information Centre
       Roche Products Ltd

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I don't know if they can, but a good try would be Daylight Chemical Information
Systems

[email-masked].

Otherwise, contact Peter Willett:

"[email-masked]"

Yvonne Martin
Abbott Laboratories

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Gary,

The best program is probably the Dearing(sp?) program that used to be
available from Frazer-Williams in England.  Dr. Trevor Devon at Pfizer
in Sandwich England wrote a similar program that we used back in 1982
to convert our corporate database from WLN to MACCS but I don't know
how general it is or what its availability is.

Beryl Dominy
[email-masked]

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Hello Gary,
    Jure Zupan of the National Institute of Chemistry in Ljubljana, Slovenia
has written programs that translate WLN.  His email account should be
[email-masked]    An alternative account of one of his colleagues is
[email-masked]    Jure may be away from his lab but I know that Marko
is present. (and he reads his email)
Mark Madison
[email-masked]

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As you may have been told already --- Daylight Chemical Information Systems
and/or BioByte Corp. should be able to provide software to convert from
WLN to SMILES and various other CT representations.  .......

BioByte Corp. is actually a "spin-off" from Daylight.  The letterhead
says that Al Leo is the President and Corwin Hansch is the CEO (or
something like that).  As you probably know, Al Leo is "the CLOGP guy"
and was the reason for which Dave Weininger developed what is now the
Daylight software.  BioByte was formed so that the CLOGP-related
functionality can be sold separately from Daylight's datbase-related
functionality.

I have done a little check for you and it appears to me that the
standard BioByte distribution tape does not include WLN input conversion.
HOWEVER, I am 100% certain that Al Leo has software to do that conversion.
Indeed, his database of experimental logP values was originally organized
by WLN and conversion to SMILES was one of the first tasks to be performed.
I suggest that you telephone him.  His number is 909-621-8452.

Hope this helps.

Regards,

Bob             [email-masked]

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Cobra from Oxford Molecular Terrapin House South Parks Road Oxford OX1 3UB
England will do this.

Cheers          Jeffrey J Gosper <[email-masked]>

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Gary Meier, Ph.D.                  Senior Research Computational Scientist
FMC Corporation,
Agricultural Chemical Group
Box 8
Princeton, NJ 08543               (609) 951-3448     ([email-masked])