Version 14.11.10

See full History of Changes

ChemCurator 14.11.10

HIGHLIGHTED INTEGRATION SERVER:
This new development is the key for cooperation between ChemCurator users. With the server you can store projects in a central database, share them, and make the extracted chemical information available from Instant JChem, Plexus Suite and other ChemAxon tools. Read more in the docs
chemcuratorserver

ChemCurator Integration Server

Marvin 14.11.10

ATOM LABEL EDITOR:
New functionality has been introduced for changing and formatting abbreviated groups, atom lists/ not lists, R-groups, alias and pseudo atoms. Read more in the docs
label editor

Editing Atom Label in MarvinSketch

Version 14.11.03

See full History of Changes

Version 14.10.27

See full History of Changes

Markush Editor 14.10.27

R-GROUP BRIDGING:
Our new Markush structure editing tool supports R-group bridges.
ME_bridgeing

R-group bridging

ChemCurator 14.10.27

HOMOLOGY GROUPS:
Markush validation supports homology groups.
CC_homology

Homology groups in ChemCurator

Structure Checker 14.10.27

R-GROUP ATTACHMENT ERROR:
The new fixer can handle R-group bridges and abbreviated groups, removes superfluous attachment points.

Version 14.10.20

See full History of Changes

Marvin 14.10.20

ATROPISOMER HANDLING:
M/P atropisomer stereodescriptors are assigned to biaryl compounds having at least 3 (2+1) ortho substituents.
atropeisomerexample

Atropisomer in MarvinSketch

Version 14.10.13

See full History of Changes

Version 14.10.6

See full History of Changes

JChem for Office 14.10.6

CTRL+C, CTRL+V REDIRECTION:
The key combinations are redirected to the JChem for Office Copy/Paste in case of single structure selection.
HOMOLOGY NARROW TRANSLATION:
The search options were extended with it in both JChem for Excel and .NET API.

ChemCurator 14.10.6

DYNAMIC ENUMERATION COUNT CALCULATION
is implemented in the Markush View section of ChemCurator.
SCAFFOLD SELECTION:
Automatic scroll down when a scaffold is selected in both Document and Compounds view.

Version 14.9.29

See full History of Changes

Version 14.9.22

See full History of Changes

ChemCurator 14.9.22

NEW FIRST RELEASE
ChemCurator is a computer-assisted patent curation and analysis tool.
Markush and other structures can be extracted from English, Chinese and Japanese patents.
Users can extract chemical information and assemble Markush structures in a semi-automated way.
smallchemcurator

ChemCurator

Markush Editor 14.9.22

MARKUSH COMPOSER IMPROVEMENTS:
Standardizer action was added to remove superfluous R-groups.
Composer scaffold calculation optimization.
markushcomposersmall

Markush Composer

JChem for Office 14.9.22

ORACLE SYNONYM SUPPORT:
Querying and retrieving molecules is now available in JChem for Office.
EDITOR LAUNCH BY DEFAULT:
Double click over JChem for office images starts the Editor by default.

JChem Base 14.9.22

TAUTOMER SEARCH:
In certain cases the speed of the tautomer substructure search is doubled.

Version 14.9.15

See full History of Changes

Marvin JS 14.9.8

ATOM PROPERTIES:
Draw your query structures based on atom properties like aromaticity, implicit Hydrogens, ring counts etc.
Atom query property

Draw query structures based on atom properties

Version 14.8.25

See full History of Changes

Version 14.8.18

See full History of Changes

Version 14.8.11

See full History of Changes

Instant JChem 14.8.11

WIDGET PALLETTE:
Create charts with a single click in this widget.
DATABASE ROW LEVEL SECURITY:
A new administrator level tool that can limit access of certain users to the data. Read more in the docs.
ROWLEVELSECURITYIJC

Database row level security

Version 14.7.28

See full History of Changes

Marvin JS 14.7.28

AUTO MAPPING:
Assigning map numbers automatically to the atoms of a reaction is now available. (Note that this feature requires Standardizer license too.)
Auto Map_3

Auto Mapping in Marvin JS

Version 14.7.21

See full History of Changes

Marvin JS 14.7.21

NEW REACTION TOOL:
It allows users to insert reaction operators, draw reaction arrows and to create atom maps on the same atoms.
Reaction tool final_2

Reaction tool

JChem for Office 14.7.21

HIGHLIGHTED INTEGRATION OF MICROSOFT ONENOTE:
Editing and adding chemistry; copy/pasting from and to other Office documents makes structure sharing easier in Microsoft OneNote. Currently Office 2010, 32 bit is supported.
SAVE TO SHARE RESULTS:
You can save and share your structures as images or your JChem for Office functions as values with anyone.
jc4on_screenshot

OneNote Integration

Version 14.7.14

See full History of Changes

Plexus Discovery

IMPROVED DISPLAY OF ENUMERATION RESULTS
In case of scaffold-based enumeration, R-group definitions are presented separately in the results spreadsheet.
markush_improved_output2

Improved output of Markush enumeration

Analogously, reactants are presented in a separate column when performing reaction-based enumeration.
ITERATIVE WORKFLOW SUPPORT IN REACTION-BASED ENUMERATION
Original settings of a reaction-based enumeration task can be easily modified.

Instant JChem 14.7.7

EXPORT WIZARD IMPROVEMENTS:
Export can be run in the background; after export you can open the file or the folder; a file with preconfigured export settings can be saved or loaded now.
ADMIN TOOL WITH GUI:
Easier management and migration of IJC schemas in different database environments. Read more in the docs.
admintool

Admin tool

  • Temporary lists and queries: Provides more information e.g.: what query was used or how old the query is.
  • In-list query operator: Using the In-list operator, results are listed in the order the queries were defined.

Marvin JS 14.7.7

HIGHLIGHTED OPEN FILE WITH DRAG&DROP:
Drag your files to the canvas to open them in Marvin JS, or choose them from your file system.
HIGHLIGHTED CUSTOM TEMPLATES:
Add your own templates from server side.
NEW R-GROUP DRAWING:
New, user-friendly R-group drawing tool has been developed – Demo video
3D VISUALIZATION:
Basic 3D options are available such as 3D clean (server side), 3D rotation, fogeffect.
marvinjs#D

3D features

  • New display options: Stick, Ball and Stick, Spacefill options are available.
  • New bond properties: Reaction center and bond topology were added to Marvin JS.

Standardizer & Structure Checker 14.7.7

STANDARDIZER:
More convenient solvent removal with the new Remove Solvents action.
standardizer_release_notes_14_7_7

Solvent removal in Standardizer

STRUCTURE CHECKER:
Less invasive fixing of bond length errors and bond angle errors.
structure_checker_release_notes_6_4

Less invasive fixing in Structure Checker

Marvin 14.7.7

TEXT FORMATTING:
Text formatting options have been introduced for abbreviated groups and alias atoms.
NEW HOMOLOGY GROUPS:
Haloalkyl, Hydroxyalkyl are available.
abbrevgroup-formatting-14_7_7

Text formatting for abbreviated groups

  • Progress indicator is shown in case of long calculations via Marvin web services.
  • New 2D clean method

JChem for Office 6.3

CONVERSION OF ACCORD FOR EXCEL FILES:
The conversion tool makes it easy to migrate your files to JChem for Office
HIGHLIGHTED IO API FOR JCHEM FOR OFFICE:
The new, better structured API makes integration easier. Reach the new API here
MERGE DATA FIELDS WHEN OPENING FILES:
In the ‘Open’ dialogue panel, data fields can be merged to accelerate data import, and to provide more customized view
datafielsmerge-jco-6_3

Merging data fields in the Open dialogue panel

  • Windows 8 support: Our Microsoft Office 2013 integration supports Windows 8
  • Database import: Improved in usability

importfromdb-jco-6_3

Database import

Chemical Text Mining 6.3

HIGHLIGHTED JAPANESE NAME TO STRUCTURE:
Converts Japanese IUPAC names to chemical structures
japanesen2s-naming-6_3

Converting Japanese name to structure

Discovery Tools 6.3

HIGHLIGHTED SOLUBILITY PREDICTOR TOOL:
Available from Marvin and from all ChemAxon platform tools. Read more
solubility-6_3

Water Solubility Predictor

Markush Editor 6.3

HIGHLIGHTED Markush Editor
For drawing and analyzing complex patent Markush structures
Displaying Markush structures in an intuitive and hierarchical way
R-groups can be added, edited and removed; Markush structures can be enumerated

markusheditor-6_3

Markush Editor

Plexus Discovery

NEW FEATURE – REACTION ENUMERATION:
The new reaction-based virtual enumeration tool features a wide range of organic chemical reactions and uses our Reactor technology
plexus_discovery_reaction_enumeration

Reaction Enumeration in Plexus Discovery

BUILDING BLOCKS COLLECTION ADDED:
Commonly-used list of structures (building blocks) can now be stored and easily managed within Plexus Discovery
STRUCTURE CHECKING FOR SCAFFOLD-BASED ENUMERATION:
Erroneous R-group definitions are highlighted and unambiguous structures are automatically fixed

Marvin JS 6.3

MARVIN JS CELEBRATES ITS FIRST ANNIVERSARY WITH A NUMBER OF NEW FEATURES:
  • Chemical reactions: Single or resonance arrows allow drawing, editing, importing and exporting reactions
  • Automatic lone pair calculation is now integrated in Marvin JS
  • Single and double electron flow arrows are enabled
reaction_marvinjs_large

Marvin JS improvements

Standardizer & Structure Checker 6.3

MIGRATING FROM ACCELRYS CHESHIRE:
Our Standardizer and Structure Checker improvements guided by industry experiences aim to cover continuously growing areas of structure canonicalization and validation, in order to enable the replacement of other hard-to-configure products, like Cheshire.

  • New standardizer action: Set Hydrogen Isotope Symbol
  • New checkers and fixers: Reacting Center Bond Mark Checker, Stereo Inversion Retention Mark Checker and Double Bond Stereo Error Checker
structurechecker-6_3

Double Bond Stereo Error Checker

ERROR CHECKING IN MARKUSH STRUCTURES:
A number of new checkers are improved to enable error checking in Markush structures (e.g.: valence checking in R-group definitions).

Compound Registration 6.3

STRUCTURE CORRECTION:
Real time checking and fixing options are now available
STEREOCHEMICAL REPRESENTATION:
A report is available about the different stereo features in a structure, including an auto-generated stereo comment based on the actual markup
CONFIGURATION FROM ONE PLACE:
Configuration parameters are gathered to one centralized storage to make the deployment faster and easier
compreg-submission-screenshot

Advanced structure fixing tool for stereochemical issues

Instant JChem 6.3

PICK LIST FOR FIELDS:
Lists of values can be defined for data edit, insert and query – Read more in our documentation
SEARCH HIT COLORING:
Your search results will be highlighted in text
WORK WITH MULTIPLE ENTITIES:
Using the data from different entities allows now for example to sort molecules by assay results; or to visualize the correlation between chemical and assay data on a chart
multiple entity ijc 6_3

Chart supporting values from multiple entities

  • Rich text and HTML in widgets: Rtf format and HTML is supported in the widgets if necessary
  • Relational databases: Instant JChem now manages adding new relationship more efficiently – it offers as a next step in Add New Relationship wizard, selection of the new child entities to be added as edges to the table
  • Persistent sorting: Sorting parameters remain the same even after restart
relational database - ijc 6_3

Handling relational databases

JChem for SharePoint (2.1)

JCHEM FOR SHAREPOINT AND JCHEM FOR SHAREPOINT SEARCH ARE NOW INTEGRATED:
Only one MSI installer required
ENHANCED STRUCTURE EDITOR SUPPORT:
Marvin JS, MarvinSketch, ChemDraw and Accelrys Draw
DIAGNOSTICS TOOL FOR INSTALLATION:
A new standalone tool was created to verify installation process
Diagnostics tool

Diagnostics tool

  • Configuration got a lot easier: The unified pages of Central Administrations allow easy admin changes in one place, and DB access is now granted automatically
  • Import to SharePoint list: Files can be imported from Document Library to SharePoint list
SharePoint_list_with_structures

SharePoint list

  • Support for v1.5 ends in May 2014
  • “JChem linked file structure” field type is removed from Lists.
  • Structure Editor WebPart has been removed from WebPart Gallery
  • Techincal enhancements: Improvement in memory consumption & performace
  • Bug fixes

JChem for Office 6.2

64-BIT OFFICE:
ChemAxon’s functionality now supports the 64-bit version of Microsoft Office 2010 and 2013 (windows 7 only)
COMMON STRUCTURE EDITORS ADDED:
Besides Marvin, ChemAxon’s structure drawing and visualization tool, ChemDraw, ISIS and Symyx Draw were also added to JChem for Office
OFFICE 2013 SUPPORT:
Live chemical structure handling and visualization is now available in Excel, Word, PowerPoint and Outlook version 2013 with windows 7 (windows 8 is not supported in current release)
Reaction_Enumeration_2013

Reaction Enumeration example in Office 2013

  • OLE and image conversion: Faster in-place conversion; and custom scale of drawing is now realized by JChem for Office
  • Row and Column grouping or outlining: Now supported features in structure visualization
  • New Open functionality: Opening multiple file selection from the Open menu option is now possible
One_click_Open

JChem for Office’s New Open Functionality

Document to Database 6.2

NEW PRODUCT RELEASE
For companies with a large amount of documents
INDEXING DOCUMENT REPOSITORY:
Document to Database indexes all chemical information located in the company’s document repository system, creating a database which can be searched and filtered based on the structures and the metadata
SUPPORTED CONTENTS:
Chemical patents, scientific journals, Microsoft Office documents, PDF, XML, HTML and text files, stored in a Documentum server or a filesystem. Additional support for OpenText is considered, as well as other document storage systems upon request
VISUALIZATION:
Instant JChem provides a visualization and search interface, but Document to Database can be accessed via a custom web application too
d2db

Document to Database

Instant JChem 6.2

MICROSOFT SQL SERVER DATABASE SUPPORT:
Includes code refactorings and clean-up, support Microsoft SQL Server 2005 and newer versions
FORMS MODEL API:
New programming interface for Instant JChem’s forms
PERFORMANCE IMPROVEMENTS IN CHARTS:
Charts can handle data-loading more efficiently now
ijc - mysql

Microsoft SQL Support in 6.2 version

Marvin 6.2

TIFF AND EPS FORMAT SUPPORT:
Chemical structures can be exported to TIFF or EPS image formats in MarvinSketch and MarvinView
R-GROUP DISPLAY AND EDITING:
In MarvinSketch editing and displaying R-groups were modified and improved in several cases. For details please click here
COPY – PASTE BETWEEN MARVINSKETCH AND MARVIN FOR JAVASCRIPT:
Structures can be copied from and to the canvas of our Java based MarvinSketch and Marvin for JavaScript using the Ctrl+C and Ctrl+V key combinations
R_group_modifications

R-group modifications in MarvinSketch

  • R-groups added to Marvin for JavaScript: R-group definitions can be created and edited; and attachment points can be added to a structure
  • Chinese Name to Structure: Frequent OCR errors in Chinese characters are now corrected automatically
chinese_OCR_Correction

Chinese Name to Structure 6.2 version

JChem 6.2

R-GROUP SEARCH:
Nested R-group queries are also supported
MARKUSH SEARCH SPEED:
Performance of Markush search has been substantially improved:
  • Memory requirements of Markush search became approximately 3 times smaller
  • Search on Markush library tables became 20-30 percent faster
rel_markperf

Markush search accelerated in 6.2 version

Plexus Discovery

CLUSTERING ANALYSIS ADDED:
Spreadsheets can be analyzed now with Topological, Structural and 2D Pharmacophore similarity
MARVIN FOR JAVASCRIPT AS SKETCHER:
ChemAxon’s novel chemical editor, Marvin for JavaScript is available in Plexus to sketch chemical structures
NEW – WINDOWS INSTALLER:
Plexus can be installed to Windows now
Screenshot from 2014-02-07 09_44_13

Clustering Analysis in Plexus

  • 2D Pharmacophore similarity: Now available as a similarity search method on structure tables
  • MPO Calculator added: Multi-parameter optimization (MPO) calculator has been added to spreadsheets’ calculated column menu
Screenshot from 2014-02-07 09_56_51

Marvin for JavaScript, new sketcher in Plexus

Compound Registration 6.2

EASIER CONFIGURATION:
Standardized parameter and configuration handling
REDESIGNED STAGING AREA USER INTERFACE:
Filtering, improved pagination, user group dependent tab configuration
BASIC MIGRATION TOOLS:
MySQL to Oracle migration tool added, and there is a new option to keep the existing compound ID during BulkLoad
Migration tools in Compound Registration 6.2

Basic Migration Tools in Compound Registration 6.2

  • General dictionary module: Configurable dropdown fields using dictionary items, and ability to centrally control CSTs, stereo comments etc.
  • Improved authentication process

JChem Web Services 6.2

SECURITY IMPROVEMENTS:
LDAP, SQL and file based security configurations were added to our web services; and Marvin for JavaScript and read-only public database features now new, easy-to-configure security profiles
MARKUSH ENUMERATION:
We improved the service which is capable to enumerate a molecule containing R-groups and the possible substitutes of R-groups into a set of molecules.
REACTOR:
New services available to compute the possible products from a set of molecules and reaction schema
rxn1

Reactor now available in Web Services

  • New examples: New examples are available in C and Java (Jersey-client and GSON being the only dependencies), JavaScript, C, Python, PHP
  • Importer improvements: Mapping properties in the file to specific columns, and inserting additional data added to all imported molecules are now supported by the importer function

JChem for Office 6.1

NEW PRODUCT RELEASE:
JChem for Office supports adding, editing and deleting chemical structures in Microsoft Power Point, Word and Outlook besides the existing Excel functions
New look and feel:
Ribbons were refreshed and synchronized throughout the JChem for Office suite
Instant JChem dataset import:
Dataset can be imported from Instant JChem to each JChem for Office format

JChem ribbon in Microsoft Word

  • SAR table generation: SAR table generation is available in JChem for Excel
  • Marvin Modules: Via Chemical Terms Marvin Modules can be run in JChem for Excel
  • Windows 8 support: JChem for Office supports Windows 8

SAR table generation in JChem for Office 6.1

Marvin 6.1

New drawing and displaying features in MarvinSketch and MarvinView:
Among others, drawing peptid cycles and bridges is available now, and IUPAC numbers can be displayed in MarvinSketch and MarvinView
Better images to structures conversion in Document to Structure:
Optical Structure Recognition tools CLiDE and Imago can be used, in addition to OSRA
New Chinese Document to Structure feature:
Chemical names in the flow of Chinese sentences are detected, without the spaces that separate words in English
Marvin for JavaScript news:
Homology groups have been added
Structure Checker got an integral part of Marvin Beans
Installing Marvin Beans will install the fully functional Structure Checker application
  • Structure Checker: Checker names and error messages can be localized or customized
  • Elemental Analysis: Charge is taken into account in atomic mass calculation
  • Structure Checker: “Copy as action string” option is available

Peptide bridges in Marvin 6.1

JChem 6.1

Standardizer:
Set Standardizer configuration can be copied to the clipboard as action string from Standardizer GUI and Standardizer Editor
Tautomer and full-fragment search in database got faster:
Speedup is proportional to the number of tautomer enumerates of the query and in certain cases can mean a 1000x speed-up
Metabolizer:
After its first release we introduced new command line options, improved the progress reporting and worked on several output appearances (output is always dearomatized, cleaned reaction output, fixed multiple output enumeration)
JChem Search:
Superstructure search went through a decent revamp resulting a better and smoother search process
  • JKlustor: New Clustering API for single level and hierarchical clustering
  • Library MCS: Library MCS uses the newly developed MCS module. ‘Keep rings’ option is also improved
  • JChem Cartridge: Two molecules can be fused in JChem Cartridge
  • Standardizer: New options of Standardizer actions “Map” and “Map Reaction”: mapping style can be selected and changing bonds can be marked

Superstructure search improvements in JChem 6.1

Instant JChem 6.1

New API:
It supports editing existing IJC views, reading opened view into in-memory model and, you can create and persist new IJC views from API
Widget Panel Palette in design mode:
Available widgets are better accessible in this mode, and drag&drop action is supported to add widgets in the form too
  • Palette for widgets in form design mode
  • Button widget: Printable version is now available
  • Derby JDBC driver: Updated to 10.10.1.1 version

Compound Registration 6.1

Project based access control implemented:
The project membership and the project based permissions for registration, amendment and search functionalities can be configured on the administration page
Optional 2-level hierarchy:
The version level can be optionally hidden in the user interface (Amendment page, Search page) now
Marvin for JavaScript available:
Besides the default MarvinSketch applet and the ChemDraw plugin, Marvin for JavaScript is also available for structure editing
Generation of configurable corporate IDs on lot/batch level:
Configurable corporate IDs can generated on the lot/batch level as well, which may depend on the Parent and/or Version IDs, so instead of the LNB reference number, a generated ID can be used to identify the preparations
  • Import salts and solvents from SD file: Users can map an SD file and submit structures in one session to the salt/solvate dictionary
  • AllocateNextPcns – new service method: It is able to generate and reserve a set of corporate IDs for external use
  • Search page table columns are configurable: All the columns – except for the stucture – can be shown/hidden, sortable/unsortable, etc.

Marvin for JavaScript in Compound Registration 6.1

JChem Web Services 6.1

Regular databases:
Besides structure databases, regular databases can be displayed in web services
New export function:
Chemical structures can be exported to Excel
Chemical structure checkers and fixers:
Our Structure Checker tool was added to the features of the REST web services
  • Standardizer as web service: We made our canonicalization tool, the Standardizer available from our REST web services
  • Installer: New installer is introduced for REST web services to make the installation process easier
  • Chemical fingerprints: Screening support for ECFP is available

Plexus

  • New widget on Details Screen: It displays all information in the database for the current structure
  • New Markush Enumeration features: R-group definitions are easier to select and a summary of the enumeration is now displayed next to the data table
  • Shaping User Interface: We kept on improving Plexus’ simple, intuitive and consistent look
  • Authentication is now available

JChem for SharePoint (2.0)

  • Extended structure search options: Full range of JChem structure search options is now available from SharePoint
  • Indexing improvements: Data handling in JChem for Excel, ChemDraw or ISIS for Excel is now available
  • Corporate ID indexing is now supported in SharePoint

Marvin 6.0

Refreshed, simplified GUI, new icons in MarvinSketch:
This means a new Marvin configuration, new icon set, and even the menu items have been rearranged
Improved drawing quality in MarvinSketch:
Fitting of single bonds refined, gap at single and double bonds eliminated
Scaling molecules and bonds on the canvas:
Bond length and size of objects can be set in MarvinSketch
MarvinSketch Load/save mechanism renewed:
New menu option, Insert file, added and Save dialog extended
Unlimited number of attachment points
On Superatom S-groups can be handled in MarvinSketch
  • Molconvert: structure to CAS number in batch enabled
  • Document to Structure: Context of the chemical name can be extracted
  • Automapper: faster mapping and less broken C-C bonds
  • pKa calculation: log[%] vs. pH distribution chart is introduced
  • NMR Predictor: considers novel coupling types and updated training set improved accuracy

Bond scaling in Marvin 6.0

JChem 6.0

Metabolizer has been released:
Enumerates xenobiotic metabolites and predicts major metabolite
New GUI for Standardizer:
We introduced a graphical user interface to our Standardizer tool
Search features in JChem Base:
new MCS search engine with better results in shorter time; fast tautomer full structure search and duplicate search in all table types
Screen API:
an easy to integrate API was created, with GUI example
  • JChem Cartridge: Easier migration features and improved chemical data error handling
  • Preview of Markush enumerates are placed in Markush Viewer GUI.
  • Standardizer actions added: strip salts, replace atoms, disconnect metal atoms, convert pi-metal bonds
  • Highlights in the new Metabolizer: full API, GUI with manual and automatic enumeration modes, command line tool for batch processing, built-in human phase I xenobiotic and supported custom biotransformation library, predictions and calculations added

Tautomer Full Structure Search Performance

Instant JChem 6.0

Server and Web Client for Instant JChem:
A brand new, lightweight feature with all the functionalities IJC can provide. Easier access, minimal memory requirement and less security concerns.
New Welcome Screen:
Instant JChem now features new improved Welcome Screen, now called “Dashboard”.
Export Wizard improvements:
Instant JChem now supplies with improved Export Wizard, which remembers last used export settings.
  • Querying with Oracle Text: This feature is not much visible to the users. The key advantage is the query performance on the text fields.
  • Domain Search at the Form: Running query from a Form view now features an option to specify the Domain to run the Query against. This feature enables even querying against previous Query Results.
  • Groovy 2.1.x update: It introduces extension modules, which can add methods from utility/library classes to another existing classes.
  • Master – Detail retrieval limit: Instant JChem now offers possibility to define a master-detail retrieval limit for master-detail relationship, which is a property determining the number of master rows for which the detail rows will be shown, when multiple selection in the master table is done.

New dashboard in Instant JChem 6.0

JChem for Excel 6.0

Two ribbon menu series:
introduced for Chemists (standard) and Modellers (advanced)
R-group decomposition:
More usable user interface for the R-group decomposition workflow and dialog
Filter and Database Search:
Improved user interface for Filter and Database Search functionalities (dialogs)
  • New Excel add-in added to classify our chemical functions and give direct help (context) to our help file
  • Corporate ID handling is introduced for Copy and Paste tables to Word and Power Point
  • OSRA image recognition can be configured for File Import Process
  • Better copy and paste reliability between workbooks, structure sheet fixes
  • Better and faster structure range detection in molecule filter workflow
  • Moleculename/identifier appears as a new column from the SDF file/Mol file header section

Filter and R-group decomposition dialog improvements

Plexus

The first version of the Plexus project is published
A web application for chemists with user friendly, simple interface; bringing together ChemAxon functionalities
  • This version focusing on basic library design workflow
  • Currently available features of the project:
    • import – get your data in the application
    • view – a table view that’s capable of column operations
    • search – chemical search on your data
    • basic form view – a viewer for calculator plugins
    • virtual screening – find targets for scaffold hopping using structural and pharmacophore similarity
    • extracting chemical information from documents with Document to Structure
    • compound library enumeration – enumerating Markush structures
    • Plexus uses Marvin for JavaScript, our novel chemical editor for adding a molecule

JChem for SharePoint

  • Indexing: ChemDraw, ISIS and JChem for Excel now available
  • Detailed refiners on hits coming from Document to Structure. Specifying name types: Common, Systematic etc.
  • Usage auditing to log file
  • Corporate Identifier Support
  • Improved performance on merging JChem for SharePoint Search and JChem Search hits

JChem Web Services 6.0

REST Web Services
We started it again from zero, and now we launch our new Intuitive JChem Web Services providing REST Web Services
  • Features of our new web services:
    • Basic JChem Base functions – search, import, export, add/update
    • Administrative JChem Base functions – init, regenerate
    • File format conversion
    • Image conversion
    • 2D Clean /stereo conformer generation
    • Name to Structure
    • Document to Structure support (import pdf, doc, etc.)
    • Markush enumeration
    • R-Group handling
    • Most important calculators are supported: logP, pKa, logD, Isoelectric Point, Polar Surface Area, Topology Analysis, Charge, Geometry, H-bond Donor/Acceptor, Major Microspecies, Stereoisomers, Tautomerization
  • Besides the new one, we keep supporting our ‘Classic JChem Web Services’ too which uses SOAP protocol

Marvin for JavaScript 6.0

New member of Marvin package:
light-weight Java Script chemical editor for Web browsers without the need for Java
  • Providing all features for quick and easy structure drawing and flexible editing options for molecular manipulations
  • New features:
    • Query features added – abbreviated groups, atom list/NOT list
    • Import/export: SMILES, CXSMILES, InChi, Name, CML, MDL Molfile V3000, MDL SDfile, and XYZ
    • Display – Stereo and enhanced stereo, R-labels
    • API – Many more functions – addButton, MoleculeChange, getFocus…
    • Image generation (render) component

Marvin for JavaScript

Compound Registration 6.0

Mandatory/optional input fields
on the Registration page are easily configurable. Input data type and external content validation rules can be attached
Automated e-mail feedback
informs the submitter of a compound about the success of the registration. The feedback includes the assigned corporate identifiers or the failing validation steps
Structure editor can be configured within the web client:
ChemDraw is also supported now
  • Project information data can be stored within the registry together with the registered compounds
  • Downstream publisher solution is able to publish all structure data modifications of the registry to a JMS messaging server
  • Chemically Significant Text (CST) is available from a dictionary. The dictionary can be maintained on the Administration page
  • Authentication can be integrated to the corporate Active Directory service. Oracle 11g is supported as a DBMS
  • Registration web client is compatible with Internet Explorer

New editor usage allowed in 6.0