JChem Release Notes
Latest version: JChem 5.9.4
Version 5.9
March 2nd, 2012
 |
 |
| JChem Manager connection window has been changed. It provides built-in JDBC driver names and database url examples for the databases supported by ChemAxon. |
Standardizer's tautomerize action has become notably faster for large molecules. |
 |
 |
| Speed up molecule tables for several query features (charge, isotope, radical, tautomer, atom list, (R) and (rb) query properties). |
Reaction Library has been expanded with 33 new reactions. |
Version 5.8
January 11th, 2012
 |
 |
| Faster Markush search in database due to fingerprint based screening methods and caching of screening descriptors. For Markush tables the cache size increases by 15%. |
Colored R-group tree in Markush Viewer: tree is colored according to the Markush structure (e.g., substructure hit highlighting). |
 |
| Reaction Library has been expanded with 10 new reactions. |
Version 5.7
November 10th, 2011
 |
 |
| NMR Predictor: The beta version of NMR predictor application is able to predict 1H and 13C NMR spectra for standard organic molecules containing the most frequent atoms (H, C, N, O, F, Cl, Br, I, P, S). Documentation |
New feature in Reactor: User defined property field can be generated according to pattern based copy of reactant property. Documentation |
Version 5.6
September 7th, 2011
 |
 |
| MarkushViewer: New desktop application and GUI component to visualize Markush structures in organized ways. Documentation |
jcunique Utility: New command-line tool for chemical structure filtering in JChem. It performs duplicate filtering on all the specified input molecules. Documentation |
 |
 |
| New query features for Markush search: New atom query properties, and explicit hydrogen atom matching to implicit hydrogen atoms are implemented for Markush search. Documentation |
Option for homology translation: Broad and narrow homology translations are now switchable. The new default is "off", which handle homology groups as pseudo atoms. Narrow refers to query side and broad refers to target side (Markush) homology groups. Switched off broad translation provides more relevant Markush hits. Documentation |
 |
|
| Significant speed-up of Markush search in database due to new screening methods, and new default value of homology translation search option. For Markush tables, the new screening descriptor tables require 38% increase of database storage. |
HaltOnError option to JChem Search Options: The new default is not to stop at errors for Markush tables, but continue search processing further records. |
Version 5.5
May 3th, 2011
 |
 |
| Search performance enhancements: R-group search and database Markush search. Documentation |
Support for large Markush structures in DB, search and enumeration. These large Markush structures typically contain a scaffold with 1-attachment R-atoms and thousands of small R-group definitions. |
 |
 |
| New stereo types support: JChem handles tetrahedral, double bond E/Z stereochemistry, and stereoisomerism resulting from hindered rotation about single bonds (atropisomers, syn-anti isomers of bicyclo alkanes). Documentation |
Sophisticated formula search: Besides simple chemical formula search, finding isotopes, polymers, multicomponent and non-stoichiometric formulas is also available in JChem Base. Documentation |
 |
| Selected Reactor GUI improvements: Synthesis code can be generated; Manual drawing of input reactants; Manual selection of preferred regioisomeric products; Copying property fields from reactants to output products/reactions. |
Do you have a question? Would you like to learn more? Please browse among the related topics on our support forum or search the website. If you want to suggest modifications or improvements to our documentation email our support directly!
