Following on from the release of the Markush Enumeration Calculator Plugin, we extend Markush support with structure storage and search in JChem Base and Instant JChem (Cartridge support soon).
As an ongoing project we are continually adding new features such as position variation (see image), R-groups (with any nesting), link nodes, atom and bond lists and repeating units in the drawing package, MarvinSketch, so with this release we enable storage and search of these features from within the JChem database tools, all without enumerating the structure.
For working with search results we also introduce a novel structure reduction method to minimise the total number of hits and focus on diverse results.
Find out more. Download JChem.
Supporting both traditional and preferred IUPAC names as input, users can generate corresponding chemical structures.
Within MarvinSketch you can paste structure names directly into the canvas and see the resulting structure and within JChem, batch processing of name files can be used to populate chemical database tables. In addition to the GUI and API access we are working on web based deployments to chemicalize the web (visit www.chemicalize.org).
Find out more. Structure to Name. Download Marvin.
Instant JChem is already powerful for handling databases on the desktop but for larger organizations and those integrating multiple ways to share data, enterprise integration is essential.
The next release of Instant JChem (v2.4) will include support for ChemAxon's Oracle® Cartridge and with the subsequent release (v 3.0) we will introduce Instant JChem server. The server will provide a 3-tier architecture, allowing consolidation of much of the processing onto the server tier, freeing up the client from these data intensive operations. The server will be HTTP based and future extensions will allow web applications and web services to be built around this architecture. Instant JChem v2.4 is expected in October and v3.0 by the end of the year.
Find out more. Track the next release; topic at our forum.
JChem for Excel enables chemical structures within MicroSoft Excel® spread-sheets. Users can open and share .xls files containing chemical structures, connect with shared JChem Base and JChem Cartridge database platforms, add and edit structures, import and export popular chemical file formats, browse, sort, filter and search spreadsheet chemical data using the familiar Excel controls. Using pre-loaded and custom Excel functions, which work with ChemAxon's Calculator Plugin technology, rows can be automatically populated with structure based predictions and combined prediction arguments. Users can also easily populate rows with R-group decomposition products. To be notified of launch please send us an email
Over 60 participants enjoyed Boston and ChemAxon's inaugural US UGM. Visit US UGM archive (includes presentations). Visit meeting report by Yvonne Martin. Visit all UGM archives
- ChemAxon Regional User Evening. 14 October San Diego, CA.
- International Conference on Trends for Scientific Information Professionals (ICIC). 19-22 October, Nice, France.
- Aureus Pharma User Symposium. 23-24 October Paris, France
- Accelrys European UGM. 12 December, Divonne-Les-Bains, France.
- European UGM: Budapest, June 3-4, 2009. Training day June 2, 2009.
- US UGM: San Diego, Sept 8-9, 2009. Training day Sept 7, 2009.
Track future User Meetings; topic at our forum
This code example shows the JavaScript support now in Marvin and allows interactions with Chemical Terms calculations on the client side in real time during structure editing. Visit code example. Visit all Marvin code examples.
We are developing a metabolite prediction application called Metabolizer. Metabolizer can be used with biotransformation libraries to generate the all or major metabolites of given substrates as well as predicting metabolic stability, even in batch mode.
We are in the final stages of GUI development and need user feedback to shape the final application, do you want to participate in beta testing? Yes please.
We have introduced a new licensing system with Marvin/JChem 5.0 and newer. Users running these versions should already have moved to the new file based license before support stops for the old license key system (October 1st, 2008). To find out more about this please see these links: Commercial users, free Academic Package users. If you need further support please contact us.