RE: programs for generation of topological indices

 I have received a couple of requests to share the information I received in
 responses to my query.  Thank you very much to those who took the time to
 send me information.
 My original message is followed by a summary of the responses:
 Date: Mon, 16 Oct 2000 13:04:01 -0600 (MDT)
 From: Clair W Cabal <cabal;at;>
 To: chemistry;at;
 Subject: programs for generation of topological indices
 Please forgive me if this is a redundant request, but in reviewing the
 archives, I don't see much on this topic since 1995.
 I am in search of a stand alone program to generate a very large number of
 toplogical indices for chemical compounds.  I know of, but am not familiar
 with MOLCONN-X, QuaSar-Descriptor and Dr. Basak's POLLY 2.3.  A respondent
 to this query posed in 1995 mentioned a program called EMMA which could
 handle up to 2,000 descriptors, but I have not received a response to
 an inquiry about this from the developer at Moscow State University.
 I would appreciate any feedback about use of the above mentioned programs
 and any information about others that may have been developed more
 Thank you.
 Clair Cabal
 Research Assistant
 Machine Learning Research Lab
 Department of Computer Science
 University of Montana
 Missoula, Montana
 email: cabal;at;
 fax:  (406) 243-5139
 Date: Tue, 17 Oct 2000 08:58:58
 From: "Rob Williams" <rwilliams;at;>
 To: "'Clair W Cabal'" <cabal;at;>
 Subject: RE: programs for generation of topological indices
 Hi Clair,
 Oxford Molecular distributes a product called TsarBatch. It is
 a stand-alone version of the descriptor generation parts of their
 Tsar QSAR product. I wasn't sure from your e-mail whether you were
 after a program that calculates a very large range of descriptors,
 or one that calculates standard topological indices for a very
 large number of structures. TsarBatch is more in the latter of
 these two categories. You can find more information at:
 There is a fact sheet that you can download from there.
 Hope this is of interest to you.
 Best regards,
 Date: Tue, 17 Oct 2000 07:30:06
 From: Doug Henry <dough;at;>
 To: "'cabal;at;'" <cabal;at;>
 Subject: FW: programs for generation of topological indices
 The Dragon program was recently posted.  It takes Sybyl Mol2 and Hyperchem
 hin files, and can generate  800+ descriptors.  It can be used in
 conjunction with Babel, but I found the resulting files must have extra
 blanks removed from the files to be acceptable to Dragon.  It can take a
 directory of molecule files, generate a file with descriptor values, then
 allows you to add your own "Y" colums to the data:
 Dear Colleague,
                         We would like to advertise that the new software
 DRAGON (version 1.0) for the calculation of 853 theoretical molecular
 descriptors is now free downloadable from our Website.
 This software has been produced by us, coherently to the Handbook of
 Molecular Descriptors, by Roberto Todeschini and Viviana Consonni, edited in
 these days by WILEY - VCH, in the Series of Methods and Principles in
 Medicinal Chemistry, Vol. 11 (Editors: R.Mannhold, H.Kubinyi, H.Timmerman);
 We have also activated a bibliographic reference service about molecular
 descriptors at our Website and a special e-mail address
 (moldes;at; for the exchange of information of the researchers
 in this field.
 Best regards,
                         Roberto Todeschini and Viviana Consonni
 Milano Chemometrics and QSAR Research Group
 Department of Environmental Sciences della Scienza, 1 - 20126 Milano (italy)
 (just a user)
 Date: Wed, 18 Oct 2000 11:38:07
 From: "Vladimir A. Palyulin" <vap;at;>
 To: cabal;at;
 Subject: descriptors
 Dear Clair Cabal,
 Just a few days ago Milano Chemometrics group headed by Professor
 Roberto Todeschini released free version of DRAGON program which
 computes about 850 descriptors. It can be downloaded from:
 Vladimir Palyulin,
 Head, Group of Computer Molecular Design,
 Department of Chemistry,
 Moscow State University
 P.S. EMMA program was oriented for DOS and was developed in 1988-1993,
 now we are working on Windows program which computes thousands
 descriptors, which are treated with neural networks.
 Thanks also to Elena Fioravanzo for forwarding information about DRAGON.
 I should mention that DRAGON does not just produce topological indices, but
 generates 14 classes of theoretic descriptors including geometric,
 information theoretic, constitutional and BCUT descriptors to name a few.  I
 have run some test data with DRAGON and find it to be very easy to use.  Now
 my task is to convert existing data into mol file format!
 Clair Cabal