[Molvis-list] JChem and Marvin 5.4 launched - 64 bit, multi-threading, enhanced transformations, R-group ordering, new predictor plugin, ECFP, expanded reaction library, disconnected MCS
aa at chemaxon.com
Tue Dec 7 10:54:54 EST 2010
Please excuse cross postings
We are pleased to announce the launch of Marvin and JChem 5.4. The major
new features are listed below along with links to download. JChem for
Excel and Instant JChem will be released in the next weeks.
Marvin & JChem are software suites of application programming
interfaces (API's) and graphic user interfaces (GUI's) used to build
chemically aware, platform independent and web ready enterprise
Marvin includes structure and reaction editing, visualization and
structure based property prediction; JChem includes structure management
and search, library enumeration and library profiling.
Marvin major changes and features
* Full 64 bit support
* Multiple, ordered R-group attachment points - Up to 9 attachment
points, the order of the attachment points can be easily changed, and
the display follows the IUPAC recommendations.
* Enhanced 3D transformations - Rotation around specified axes, 3D
Plane, mirror, inversion, directed merge of fragments, displaying of
degree of rotation.
* Context based attached data editing - Attach data to bonds, atoms,
* Search for the structure on the canvas as substructure in PubChem
directly from MarvinSketch.
* Configurable clipboard handling - Control of file formats available
for copy & paste.
* Fused output option in Markush enumerator - First 100 of enumerated
structures are shown as a single fused molecule.
* A new command line tool is available for batch mode checking - New
structure checkers introduced: Empty Structure, Metallocene, Covalent
Counterion, Ring Strain Error, etc.
* New GUI for training of calculator plugins - Train and run your own
molecular property prediction with Predictor plugin.
* Industry standard MMFF94 forcefield options - In Conformer Generator
and 3D Molecular Properties.
Marvin download [http://www.chemaxon.com/download/marvin/]
Release notes [http://www.chemaxon.com/marvin/release-notes.html]
History of changes (all features and bugfixes)
JChem major changes and features
JChem Base (database management and chemical search)
* Full 64 bit support
* New similarity search result highlighting using Maximum Common Edge
* New stereo search options: enantiomer and improved double bond stereo
* Similarity search is now multi-threaded and results are returned faster
* Fingerprint screening and ABAS are now running in parallel to return
first results faster.
* More flexible tautomer search - non-tautomer search can consider
tautomer duplicate tables
* Tables with same name in different databases are supported in
Markush search: New homology groups and properties for Thomson Reuters'
MMS (Merged Markush Service) database
JChem Web Services: All JChem Manager functionality available
Structure Checker (structure file checking and automated fixing):
Command line tool 'structurecheck' and new checkers introduced.
Reactor: New virtual reaction library containing systematically listed
and designed synthetic reactions.
Standardizer: Built in mesomer and solvent removal transforms
Screen - (Fast/robust 2D and now 3D ligand-based virtual screening)
* extended connectivity fingerprint (ECFP) now available (includes FCFP)
* available both as hashed binary fingerprint and as a list of integer
JKlustor (MCS and other clustering methods)
* New Maximum Common Edge Substructure algorithm;
+ faster and more robust than previous MCS implementation
+ capable of finding disconnected common substructures
+ pair-wise matching of two sets of structures
JChem download [http://www.chemaxon.com/download/jchem/]
Release notes [http://www.chemaxon.com/jchem/release-notes.html]
History of changes [http://www.chemaxon.com/jchem/changes.html](all
features and bugfixes)
Registered forum users can automatically generate 2 week evaluation
licenses for all products: http://www.chemaxon.com/my-chemaxon/
Non commercial academic users can obtain free licenses for all products,
information and application form:
Maramaros koz 3/A, Budapest, 1037 Hungary
Tel: +361 453 0435
Fax: +361 4532659
mailto:aa at chemaxon.com
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