Subject: smiles-summary

From: "sanja" <[email-masked]>
Date: Mon, 5 Jun 1995 09:37:54 -0700

Dear netters,

Here is the summary of the responses answering my question about converting
smiles notation in some other formats:

>The Chemeleon/ConSystant complex, which is purchased with ISIS/Draw,
>COBRA (Oxford molecuar) and CONCORD (sorry don't know who produces it)
>are two I can think of. They read the smiles format and produce a rough
>structure based on the connectivity. The output is a standard coordinate
>file.

>Wait a few days and you'll see an announcement for
>a free software package which will do this.

>Try Bob Pearlman's CONCORD. Distributed by Tripos:
>					   1699 S. Hanley Rd.
>					   Suite 303
>					   St. Louis, MO 63144, USA
>					   1-314-647-1099 (phone)

>Or COBRA distributed by Oxford Molecular Ltd.
>			The Magdalen Centre
>			Oxford Science Park
>			Oxford OX4 4GA United Kingdom
>			0865 784600 (phone)

>Chemeleon might do the job.  It is bundled with ISIS Draw or you can
>purchase it separately.

>Another possibility is BABEL (the chemistry version, not the word
>processor convertor version).

>Our Kekule program writes SMILES (and many other formats), but does not
>read SMILES (we recommend Chemeleon for that -- it interfaces well).  We
>write MOLfile (among others) -- I suspect that is the closest to what you
>need that we provide directly.

>THE standard program for doing such conversions is Concord, developed by
>Prof. Robert Pearlman and associates at UT Austin.  Concord is marketed by
>Tripos, Inc.

>Concord converts SMILES notation into a variety of Cartesian formats
>including Sybyl MOL file, MDL MOLfile, and input files compatible with
>quantum programs such as MOPAC and Gaussian.  I recommend the program >very
highly.

>There are two prgrams I know of offhand to convert SMILES to other >formats:
>	A) Tripos sells a program called dbtranslate that converts between
>SMILES, SLN (Tripos' SMILES-like molecule description), maccs files, and
>Sybyl mol files. It works fairly well although it chokes on some >complicated
aromatic systems when it tries to convert them to a kekule >form for maccs
files.
>	B) Daylight has a few utilities in their contrib directory that convert
>SMILES to maccs files.  I don't use them much but they seem well written.

>    You can try a program translating various input an output files
>e.g., babel which is in ftp site:   ftp.fu-berlin.de in
>/science/chemistry/babel. You will find there a README file explainig
>which types of files are to be converted. The file babel-1.06f.tar.gz
>contains a source program in C which can be easily compiled for any
>any computer operating system.

	Thanx to all who have contributed to these informations.

	Zeljka Medven
	Ruder Boskovic Institute
	Bijenicka 54, POB 1016
	HR-41001 Zagreb, CROATIA
	e-mail:[email-masked]