Apologies for multiple postings.
JChem 2.0.1 has been released. The package contains Java applications
and software development tools for chemistry. The software
is portable (runs under Windows, Mac OS X, Unix, etc.)
JChem Base provides chemical database searching capabilities by
integration into relational database engines supporting SQL.
Modules:
- Standardizer (new):
Structure canonization tool converting molecules from different
formats into standard representation.
- Screen (new):
Screening based on pharmacophore or chemical fingerprints or other
descriptors.
- Reactor (new):
Generating reaction products from reaction equations and
reactants.
- Fragmenter (new):
Generating building blocks based on Recap rules from molecule
libraries.
- Metabolizer (new):
Metabolism simulation using user-defined transformation rules.
- JKlustor: clustering and diversity calculations based on molecular
fingerprints or other properties.
The software can be tried/downloaded at
http://www.chemaxon.com/products.html
Online demos:
http://www.jchem.com/examples.html
Regards,
Ferenc
--
Dr. Ferenc Csizmadia
Managing Director
ChemAxon
http://www.chemaxon.com
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Apologies for multiple postings.
Marvin Applets and Marvin Beans 3.1.3 have been released. The packages
contain software development tools and applications for chemistry.
Marvin Applets and JavaBeans support drawing/displaying chemical
structures and handling molecule objects.
FREE:
- Marvin Applets are free for free web sites.
- MarvinSketch and MarvinView applications accessed from
ChemAxon's web site
http://www.chemaxon.com/marvin/jnlp/index.html
- Locally installed MarvinSketch, MarvinView, and MolConverter
applications.
Recent changes:
- New installer of Marvin Beans for Windows and Mac OS X
(Shortcuts for the MarvinSketch and MarvinView applications)
- MarvinSketch can open 3D viewer windows.
- Extended Molfile (V3) export.
- Improved partial charge, pKa, logD predictions
- Chart display for logD prediction
- Atom polarizability plugin
- Improved PDB support
- Faster loading of applets
The software can be tried/downloaded at
http://www.chemaxon.com/products.html
Online access:
Applications (If you have Java installed):
http://www.chemaxon.com/marvin/jnlp/index.html
Applet demos:
http://www.chemaxon.com/marvin/demos.html
Examples for developers:
http://www.chemaxon.com/marvin/doc/dev#examples
Regards,
Ferenc
--
Dr. Ferenc Csizmadia
CEO
ChemAxon
http://www.chemaxon.com
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List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)
On Tuesday 21 May, David Roberts wrote:-
>> It has just come to my attention that Accelrys has withdrawn its
excellent free
>> molecular viewing package ViewerLite and now only offers ViewerPro which
retails
>> at $299. I would be interested (a) to know the reaction of other users of
this software
>> to the news and (b) if there are any alternative freeware applications
that offer the
>> same or similar functionality particularly for viewing crystal lattices.
Have you looked at Mercury from the Cambridge Crystallographic Data Centre.
It is a free product (subject to conditions of use) and can be used to view
crystal lattices. Packing can be done and Angles and Distances measured.
(see http://www.ccdc.cam.ac.uk/prods/mercury/index.html)
Regards
Dr. Don Parkin
---------------------------------------
Chemical Database Service,
Daresbury Laboratory,
Warrington,
Cheshire WA4 4AD
Phone: +44 1925 603162
e-mail: d.parkin(a)dl.ac.uk
---------------------------------------
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Dear Colleagues,
Is there any legal implication in an institution supplying students (or
continuing to supply students) with the Viewer Lite (once free and now
obsolete) burned onto a CD-rom, whether as a library item for borrowing (and
installation) or as the Open Uni do in their excellent courseware, supply
the student with the installation program on a CD along with other software?
In that way, perhaps the program could continue in circulation? I cannot
otherwise think of an immediate replacement, although there are a host of
molecular viewers available. This is indeed a bad day for the chemical
educational community.
regards,
Keith
/*---------------------------------------------------------------------
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tel: +260 (0)1 239546 fax: +44 (0)709 220-5181
E-mail: <mailto:k.wilkinson@dunelm.org.uk>
Home URL: <http://www.ecis.org/lusaka>
Chemistry : <http://www.chemclub.com/teachers>
teachers e-mail discussion forum
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List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)
It has just come to my attention that Accelrys has withdrawn its excellent
free molecular viewing package ViewerLite and now only offers ViewerPro
which retails at $299. I would be interested (a) to know the reaction of
other users of this software to the news and (b) if there are any
alternative freeware applications that offer the same or similar
functionality particularly for viewing crystal lattices.
David Roberts
> _______________________________________
>
> Dr David R. Roberts
> Senior Lecturer in Chemistry
> Chemistry Department
> The Open University
> Walton Hall
> Milton Keynes
> MK7 6AA
> United Kingdom
>
> Tel +44 (0)1908 653219
> Fax +44 (0) 1908 858327
> e-mail d.r.roberts(a)open.ac.uk
> www http://www2.open.ac.uk/Chemistry/DRR.html
> <http://www2.open.ac.uk/Chemistry/DRR.html>
>