Search Engine
Search Engine
Search Engine
No changes.
Feature set equals to: 24.1.0.
No changes.
Search Engine
Regeneration of "Reactions" and "AnyStructures" type tables is needed to use JChem 24.1.2. Please, regenerate the "Reactions" and "AnyStructures" type JChem tables after upgrade. Their new table version is 24.1.2.0.
No changes.
Search Engine
Full regeneration is needed to use JChem 24.1.0. Please, regenerate all JChem tables after upgrade. The new table version is 24.1.0.0
Search Engine
Search Engine
Full regeneration is needed to use JChem 23.16.0. Please, regenerate all JChem tables after upgrade. The new table version is 23.16.0.0
No changes.
No changes.
No changes.
No changes.
No changes.
No changes.
No changes.
No changes.
Installation
Installation
JChem Base - DB functionalities
No changes.
Regeneration of "Markush" type tables is needed to use JChem 23.7.0. Please, regenerate the "Markush" type JChem tables after upgrade. Their new table version is 23.7.0.0.
No changes.
No changes.
No changes.
No changes.
No changes.
Search Engine
Full regeneration is needed to use JChem 23.5.0. Please, regenerate all JChem tables after upgrade. The new table version is 23.5.0.0
No changes.
JChem Base - DB functionalities
No changes.
Search Engine
No changes.
No changes.
Installation
Search Engine
Full regeneration is needed to use JChem 22.20.0. Please, regenerate all JChem tables after upgrade. The new table version is 22.20.0.0
Full regeneration is needed to use JChem 22.19.0. Please, regenerate all JChem tables after upgrade. The new table version is 22.19.0.0
Search Engine
No changes.
No changes.
No changes.
No changes.
No changes.
CVE-2022-42889 commons-text vulnerability has been fixed.
CVE-2022-41853 hsqldb vulnerability has been fixed.
Installation
No changes.
No changes.
Search Engine
No changes.
Search Engine
Search Engine
Installation
Search Engine
Not released.
Not released.
No changes.
No changes.
No changes.
CVE-2022-42889 commons-text vulnerability has been fixed.
CVE-2022-41853 hsqldb vulnerability has been fixed.
Installation
No changes.
No changes.
No changes.
Installation
JChem Base - DB functionalities
No changes.
JChem Base - DB functionalities
Search Engine
No changes.
No changes.
Search Engine
Full regeneration is needed to use JChem 21.20.0. Please, regenerate all JChem tables after upgrade. The new table version is 21.20.0.0
Installation
Search Engine
No changes.
No changes.
No changes.
No changes.
No changes.
No changes.
No changes.
Installation
Search Engine
No changes.
Full regeneration is needed to use JChem 21.15.0. Please, regenerate all JChem tables after upgrade. The new table version is 21.15.0.0
No changes.
No changes.
Full regeneration is needed to use JChem 21.12.0. Please, regenerate all JChem tables after upgrade. The new table version is 21.12.0.0
R-group decomposition
Full regeneration is needed to use JChem 21.11.0. Please, regenerate all JChem tables after upgrade. The new table version is 21.11.0.0
JChem Base - DB functionalities
No changes.
Search Engine
Not released.
Not released.
Search Engine
No changes.
No changes.
No changes.
Bugfixes
No changes.
Full regeneration is needed to use JChem 21.4.0. Please, regenerate all JChem tables after upgrade. The new table version is 21.4.0.0
No changes.
Full regeneration is needed to use JChem 21.2.0. Please, regenerate all JChem tables after upgrade. The new table version is 21.2.0.0
Search Engine
Search Engine
Full regeneration is needed to use JChem 20.21.0. Please, regenerate all JChem tables after upgrade. The new table version is 20.21.0.0
Search Engine
Regeneration of Query structures type tables is needed to use JChem 20.20.0. Please, regenerate Query structures JChem tables after upgrade. The new table version is 20.20.0.0.
The version number of the other types of JChem tables has not changed.
Long Term Supported Release - September 10th, 2021: JChem Base 20.19.5 (Gallium.5)
No changes.
Long Term Supported Release - June 11th, 2021: JChem Base 20.19.4 (Gallium.4)
No changes.
Long Term Supported Release - May 10th, 2021: JChem Base 20.19.3 (Gallium.3)
Bugfixes
Long Term Supported Release - February 18th, 2021: JChem Base 20.19.2 (Gallium.2)
No changes.
Long Term Supported Release - October 28th, 2020: JChem Base 20.19.1 (Gallium.1)
Search Engine
JChem Base - DB functionalities
No changes.
No changes.
No changes.
Search Engine
Hitdisplay with rotation alignment could be very long for structures that have many graph invariants (they are symmetric).
AIOBE could have been thrown in R-group search when an R-group ID was 0.
Searching queries containing homolgy structures on any-type tables containing unhandled markush structures required markush license.
Enumerable queries reaching timeout during many enumerate didn't check timeout. All enumerates of enumerable queries were stored which could fill heap space.
Search Engine
Search Engine
Full regeneration is needed to use JChem 20.12.0. Please, regenerate all JChem tables after upgrade. The new table version is 20.12.0.0
No changes.
Search Engine
No changes.
Long Term Supported Release - September 17th, 2020: JChem Base 20.8.5 (Fermium.5)
No changes.
Long Term Supported Release - August 12th, 2020: JChem Base 20.8.4 (Fermium.4)
No changes.
Long Term Supported Release - June 5th, 2020: JChem Base 20.8.3 (Fermium.3)
No changes.
Long Term Supported Release - May 14th, 2020: JChem Base 20.8.2 (Fermium.2)
No changes.
Long Term Supported Release - March 30th, 2020: JChem Base 20.8.1 (Fermium.1)
No changes.
No changes.
Search Engine
Full regeneration is needed to use JChem 20.6.0. Please, regenerate all JChem tables after upgrade. The new table version is 20.6.0.0
No changes.
JChem Base - DB functionalities
No changes.
No changes.
Search Engine
Full regeneration is needed to use JChem 20.1.0. Please, regenerate all JChem tables after upgrade. The new table version is 20.1.0.0
No changes.
No changes.
No changes.
No changes.
No changes.
Search Engine
Order sensitive search of reaction structures did not retrieve all hits.
Nitrogen in marked stereo configuration matched unmarked chiral center.
Small ring cis double bond stereo configurations were recognized as trans in case of trans perspective drawing in 3D.
Regeneration of Markush structures type tables is needed to use JChem 19.22.0. Please, regenerate Markush structures JChem tables after upgrade. The new table version is 19.22.0.0.
The version number of the other types of JChem tables has not changed.
Long Term Supported Release - October 9th, 2020: JChem Base 19.21.7 (Europium.7)
Long Term Supported Release - July 27th, 2020: JChem Base 19.21.6 (Europium.6)
Long Term Supported Release - May 29th, 2020: JChem Base 19.21.5 (Europium.5)
Long Term Supported Release - March 17th, 2020: JChem Base 19.21.4 (Europium.4)
Long Term Supported Release - February 20th, 2020: JChem Base 19.21.3 (Europium.3)
Long Term Supported Release - December 9th, 2019: JChem Base 19.21.2 (Europium.2)
Long Term Supported Release - October 18th, 2019: JChem Base 19.21.1 (Europium.1)
Full regeneration is needed to use JChem 19.21.0. Please, regenerate all JChem tables after upgrade. The new table version is 19.21.0.0
Search Engine
Full regeneration is needed to use JChem 19.19.0. Please, regenerate all JChem tables after upgrade. The new table version is 19.19.0.0
No changes.
Full regeneration is needed to use JChem 19.17.0. Please, regenerate all JChem tables after upgrade. The new table version is 19.17.0.0
No changes.
No changes.
No changes.
No changes.
No changes.
No changes.
JChem Base - DB functionalities
Structures couldn't be inserted to the database if formula or sorted formula is very large.
CD_SMILES column may contain valence info as extended data, MolImporter cannot read such entries
Installation
Full regeneration is needed to use JChem 19.10.0. Please, regenerate all JChem tables after upgrade. The new table version is 19.10.0.0
No changes.
No changes.
Long Term Supported Release - July 30th, 2019: JChem Base 19.7.3 (Deuterium.3)
Long Term Supported Release - June 3rd, 2019: JChem Base 19.7.2 (Deuterium.2)
Long Term Supported Release - April 11th, 2019: JChem Base 19.7.1 (Deuterium.1)
Installation
Regeneration of Markush structures type tables is needed to use JChem 19.7.0. Please, regenerate Markush structures JChem tables after upgrade. The new table version is 19.7.0.0.
The version number of the other types of JChem tables has not changed.
No changes.
No changes.
No changes.
No changes.
JChem Base - DB functionalities
JChem Base - DB functionalities
No changes.
No changes.
No changes.
No changes.
No changes.
No changes.
No changes.
Long Term Supported Release - July 22nd, 2019: JChem Base 18.22.6 (Carbon.6)
Long Term Supported Release - May 8th, 2019: JChem Base 18.22.5 (Carbon.5)
Long Term Supported Release - February 1st, 2019: JChem Base 18.22.4 (Carbon.4)
Long Term Supported Release - December 19th, 2018: JChem Base 18.22.3 (Carbon.3)
Long Term Supported Release - November 29th, 2018: JChem Base 18.22.2 (Carbon.2)
Long Term Supported Release - September 25th, 2018: JChem Base 18.22.1 (Carbon.1)
No changes.
No changes.
No changes.
JChem Web Services
Full regeneration is needed to use JChem 18.18.0. Please, regenerate all JChem tables after upgrade. The new table version is 18.18.0.0
No changes.
No changes.
Search Engine
Search Engine
No changes.
Search Engine
Search Engine
The hit display of a similarity search showed the query instead the target in some cases.
Queries with explicit H were searched far longer in isMatching than in findFirstHit.
Search Engine
No changes.
Long Term Supported Release - November 29th, 2018: JChem Base 18.8.3 (Barium.3)
Long Term Supported Release - August 3rd, 2018: JChem Base 18.8.2 (Barium.2)
Long Term Supported Release - April 6th, 2018: JChem Base 18.8.1 (Barium.1)
Full regeneration is needed to use JChem 18.8.0. Please, regenerate all JChem tables after upgrade. The new table version is 18.8.0.0
Full regeneration is needed to use JChem 18.5.0. Please, regenerate all JChem tables after upgrade. The new table version is 18.5.0.0
Search Engine
JChem Base - DB functionalities
No changes.
Installation
Search Engine
JChem Base - DB functionalities
Search Engine
JChem Base - DB functionalities
NullPointerException was thrown during the database import in case of some tetrahedral stereo molecules containing explicit Hydrogen atom on the stereo centers.
In Oracle, regeneration from pre 17.24.0 releases to 17.27.0, 17.28.0 and 17.29.0 fails; to 18.1.0 works.
JChem Web Services
Installation
Search Engine
JChem Base - DB functionalities
Full regeneration is needed to use JChem 17.29.0. Please, regenerate all JChem tables after upgrade. The new table version is 17.29.0.0
Search Engine
Peptide sequence file format was not handled correctly in the searches. From now on the 3-letter peptide format works in searches.
Duplicate search was extremely slow when the target structure contained charged hydrogen atom.
Invalid SYS_* indexes must be manually rebuilt on JCHEMPROPERTIES table in Oracle.
In Oracle, upgrade of older versions than 17.24.0 can be executed only in two steps. 1st step: upgrade to 17.24.0 (or 17.25.0 or 17.26.0); 2nd step: upgrade to 17.28.0
JChem Base - DB functionalities
Search Engine
Invalid SYS_* indexes must be manually rebuilt on JCHEMPROPERTIES table in Oracle.
In Oracle, upgrade of older versions than 17.24.0 can be executed only in two steps. 1st step: upgrade to 17.24.0 (or 17.25.0 or 17.26.0); 2nd step: upgrade to 17.27.0
No changes.
Search Engine
Similarity search was slow when Chemical Terms filter was used.
Endless searches could happen with some homology groups in rare cases.
Long Term Supported Release - February 23th, 2018: JChem Base 17.24.3 (Argon.3)
Long Term Supported Release - February 16th, 2018: JChem Base 17.24.2 (Argon.2)
Long Term Supported Release - October 18th, 2017: JChem Base 17.24.1 (Argon.1)
Search Engine
Tautomer duplicate search could give false results when aromatic rings were part of the tautomer region.
Stereo search could give false results in case of quaternary stereo centers where only one wedge bond was indicated.
Full regeneration is needed to use JChem 17.24.0. Please, regenerate all JChem tables after upgrade. The new table version is 17.24.0.0
Search Engine
Full regeneration is needed to use JChem 17.23.0. Please, regenerate all JChem tables after upgrade. The new table version is 17.23.0.0
Search Engine
Full regeneration is needed to use JChem 17.22.0. Please, regenerate all JChem tables after upgrade. The new table version is 17.22.0.0
Search Engine
Search Engine
Regeneration of "Markush" type tables is needed to use JChem 17.21.0. Please, regenerate the "Markush" type JChem tables after upgrade. Their new table version is 17.21.0.0.
No changes.
Not released.
No changes.
No changes.
No changes.
No changes.
Full regeneration is needed to use JChem 17.14.0. Please, regenerate all JChem tables after upgrade. The new table version is 17.14.0.0
Markush Search
No changes.
No changes.
Search Engine
No changes.
No changes.
Search Engine
Filtered search with maximum hit count caused missing hit.
Superstructure search could give missing or additional hits when query properties were present.
Search Engine
Installation
JChem Base - DB functionalities
Full regeneration is needed to use JChem 17.5.0. Please, regenerate all JChem tables after upgrade. The new table version is 17.5.0.1
Installation
No changes.
Not released.
Search Engine
Double bond stereo was not always taken into account in tautomer duplicate search of molecules containing H atoms with stereo information.
Tautomer duplicate search could give false negative results when valence property was present on an atom within the tautomer region.
Not released.
No changes.
No changes.
No changes.
No changes.
No changes.
No changes.
No changes.
No changes.
Search Engine
Full regeneration is needed to use JChem 17.1.2. Please, regenerate all JChem tables after upgrade. The new table version is 17.1.2.0.
No changes.
Full regeneration is needed to use JChem 16.12.19. Please, regenerate all JChem tables after upgrade. The new table version is 16.12.19.0.
No changes.
Search Engine
Full regeneration is needed to use JChem 16.12.5. Please, regenerate all JChem tables after upgrade. The new table version is 16.12.5.0.
No changes.
No changes.
Search Engine
Installation
New installers are provided which differ from the old installers (up to version 16.10.31).
The new installer does not upgrade JChem installations created by any old installer, they must be uninstalled manually.
New home directory of JChem is called JChemSuite, by default.
No desktop icons are created for the GUI applications.
JChem Manager GUI can be started by JChemSuite/bin/jcmanager.exe.
No changes.
No changes.
No changes.
No changes.
JChem Base - DB functionalities
Search Engine
Full regeneration is needed to use JChem 16.9.26. Please, regenerate all JChem tables after upgrade. The new table version is 16.9.26.0.
Not released.
No changes.
No changes.
Search Engine
Full regeneration is needed to use JChem 16.8.29. Please, regenerate all JChem tables after upgrade. The new table version is 16.8.29.0.
No changes.
No changes.
R-group decomposition
JChem Base - DB functionalities
Regeneration of "Query structures" and "Any structures" type tables is needed to use JChem 16.8.1. Please, regenerate the "Query structures" and "Any structures" type JChem tables after upgrade. Their new table version is 16.8.1.0.
No changes.
No changes.
No changes.
Full regeneration is needed to use JChem 16.7.4. Please, regenerate all JChem tables after upgrade. The new table version is 16.7.4.0.
Search Engine
No changes.
No changes.
No changes.
JChem Base - DB functionalities
JChem Web Services
Full regeneration is needed to use JChem 16.5.23. Please, regenerate all JChem tables after upgrade. The new table version is 16.5.23.0.
Search Engine
Syn, anti, endo, exo information were calculated for ambiguous cases resulting inconsistent search results.
Chemical elements with valence 1 were handled incorrectly in searches on query side, resulting loss of hits.
Full regeneration is needed to use JChem 16.5.16. Please, regenerate all JChem tables after upgrade. The new table version is 16.5.9.0.
No changes.
Search Engine
No changes.
No changes.
No changes.
No changes.
No changes.
Search Engine
Search Engine
No changes.
JChem Base - DB functionalities
Import of chemical structures in InChI format could have been frozen in case of incorrect structures.
Due to a bugfix in the aromatization, full regeneration is needed.
Full regeneration is needed to use JChem 16.2.22. Please, regenerate all JChem tables after upgrade. The new table version is 16.2.22.0.
No changes.
Some slowdown in import and in searches can be experienced.
Tables must be regenerated if tautomer duplicate and tautomer full structures searches are planned to be executed.
No changes.
Search Engine
Duplicate search with ignoreCumuleneOrRingCisTransStereo:n or ignoreAxialStereo:n could have caused ArrayIndexOutOfBondsException if the query molecule contained an explicit hydrogen.
An ArrayIndexOutOfBoundsException could have been thrown for duplicate search with molecule containing a link node if this node had more than two ligands.
No changes.
Markush Search
No changes.
No changes.
Search Engine
Full regeneration is needed to use JChem 15.11.23. Please, regenerate all JChem tables after upgrade. The new table version is 15.11.23.0.
No changes.
Search Engine
Duplicate search did not consider link node outer atoms.
Some hits were missing when there was s<n> query property on explicit hydrogen atom.
False hits were resulted in duplicate and full structure search in the case of target structures with separated hydrogen ion/molecule fragments.
No changes.
No changes.
No changes.
No changes.
Regeneration of "Reactions" type tables is needed to use JChem 15.10.5. Please, regenerate the "Reactions" type JChem tables after upgrade. Their new table version is 15.10.5.0.
Regeneration of "Query structures" type tables is needed to use JChem 15.9.28. Please, regenerate the "Query structures" type JChem tables after upgrade. Their new table version is 15.9.28.0.
No changes.
Search Engine
No changes.
Search Engine
False positive polymer hits could be experienced when searching with particular ring structures.
IndexOutOfBoundsException was thrown by targets with attached data and monomer group.
Search Engine
No changes.
Search Engine
No changes.
JChem Base - DB functionalities
Search Engine
JChem Base - DB functionalities
Search Engine
R-group bridges are supported in Markush and query structures.
Reserved memory of database search engine have been increased from 10 - 100 MB to 250 - 1000 MB. API documentation
No changes.
Search Engine
Markush Search
Search Engine
Removals
JChem Base - DB functionalities
Search Engine
Query atom property '(A)' was removed by default standardizer action 'aromatize:g' causing false search results.
Searches reaching their timeout limits could run into deadlock situation.
Search Engine
JChemSearch#setTimeout(int seconds) has been deprecated. JChemSearchOptions#setTotalSearchTimeoutLimitMilliseconds(int milliseconds) should be used instead. Note : the new method handles its parameter as milliseconds.
JChemSearch#getTimeout() has been deprecated. JChemSearchOptions#getTotalSearchTimeoutLimitMilliseconds() should be used instead. Note : the new method returns milliseconds instead of seconds.
Previously deprecated method JChemSearchOptions#setMaxTime() should be replaced by JChemSearchOptions#setTotalSearchTimeoutLimitMilliseconds() in order to limit the total timeout on multiple targets. The timeout limit for a search on a single target should be set via SearchOptions#setTimeoutLimitMilliseconds().
Previously deprecated method JChemSearchOptions#getMaxTime() should be replaced by JChemSearchOptions#getTotalSearchTimeoutLimitMilliseconds() in order to retrieve the total timeout limit on multiple targets. The timeout limit for a search on a single target should be retrieved via SearchOptions#getTimeoutLimitMilliseconds().
No changes.
JChem Base - DB functionalities
JChem Base - DB functionalities
JChem Base - DB functionalities
JChem Base - DB functionalities
JChem Base - DB functionalities
JChem Base - DB functionalities
JChem Base - DB functionalities
Search Engine
JChem Base - DB functionalities
JChem Base - DB functionalities
Search Engine
Installation
JChem Base - DB functionalities
Search Engine
Search Engine
HitDisplayTool.getHitIndexes() method returned null instead of correct atom indexes.
Descriptor similarity search always used the first metric of the descriptor. Now the dissimilarity metric option is considered.
Removals
JChem Base - DB functionalities
Search Engine
JChem Base - DB functionalities
Search Engine
JChem Base - DB functionalities
Search Engine
Full regeneration is needed to use JChem 15.3.9. Please, regenerate all JChem tables after upgrade. The new table version is 15.3.9.0.
Full regeneration is needed to use JChem 15.3.2. Please, regenerate all JChem tables after upgrade. The new table version is 15.3.2.0.
Search Engine
Markush Search
No changes.
Search Engine
Mapped reactions did not hit unmapped ones in case of memory searches.
Query structure having double bond in symmetric ring system and explicit Hydrogen atom on the ring system failed to match to the corresponding structure without the explicit Hydrogen atom using FULL match, stereo search type set to STEREO_SPECIFIC, double bond stereo matching set to DBS_ALL, and stereo model set to STEREO_MODEL_GLOBAL.
Search Engine
JChem Base - DB functionalities
Search Engine
JChem API
chemaxon.jchem.db.TableTypeConstants
unusable in switch
statements (since they became non-compile time constants) has been reverted.JChem Base - DB functionalities
Search Engine
[!#1;!#6] smarts atom matched isotopic hydrogens.
NullPointerException was thrown during search when disconnected R-group definitions were found in a target structure.
JChem API
chemaxon.jchem.db.TableTypeConstants
which may cause compile error if table type constants are used in the case
clause of switch
statements. This change will be reverted in the next release.No changes.
Search Engine
No changes.
No changes.
Search Engine
No changes.
No changes.
JChem Base - DB functionalities
Search Engine
Removals from the public API
Methods with NOV_01_2014 RemovalDate were removed. The following classes are affected:
chemaxon.jchem.db.Exporter
chemaxon.jchem.db.StructureTableOptions
chemaxon.jchem.db.TableInfo
No changes.
Markush search
Hydrogen atoms in nested R-group definitions were not correctly handled in full searches and searches with queries having s* property.
False hits could be resulted in Markush searches when atoms of the query structure had s* query atom property and position variation bonds were present in the target structures. The previous solution was further improved.
Full regeneration will be required in case of "Any structures" and "Query structures" type JChem tables after upgrade. Their new table version will be 14.10.20.0.
Search Engine
Full regeneration is needed in case of specific tables to use JChem 14.10.13. Please, regenerate "Any structures" and "Query structures" type JChem tables after upgrade.
Installation/deployment
Markush search
Installation/deployment
Installation/deployment
Search Engine
JChem Base - DB functionalities
No changes.
Search Engine
Matching of structures with ring cis/trans stereo configuration could fail. Forum topic
Searching with query side homology groups could cause ClassCastException in version 14.9.1
JChem Base - DB functionalities
Full table regeneration is needed to use JChem 14.9.1. Please, regenerate all JChem tables after upgrade. The new table version is 14.9.1.0.
No changes.
No changes.
JChem Base - DB functionalities
JChem Base - DB functionalities
Search Engine
Search Engine
Reaction center bond query properties were not correctly handled during the evaluation of exact bond matching.
Stereo marking "marked" of double bonds was not checked during searching with exact bond matching option.
Search Engine
No changes.
No changes.
JChem Base - DB functionalities
Support of VMN format of Markush structures is disabled.
JTF format is not supported anymore.
Search Engine
New homology groups - heterosubstitutedAlkyl, haloalkyl, and hydroxyalkyl - are introduced. Documentation
Allene stereo search option is renamed to cumulene or ring cis-trans stereo as this describes the behavior of the option better. Documentation
Full structure and full fragment structure search is not allowed on query table type.
Markush MCS search type has been removed from JChem Base search types.
JChem Base - DB functionalities
Export from big JChem tables threw out of memory exception on PostgreSQL database.
NullpointerException was thrown during chemical terms calculation in database.
Any (A) and hetero (Q) atoms could not be saved in Markush tables.
Search Engine
Explicit H sometimes did not match AH, MH, QH in case of markush searches.
Any (A) and hetero (Q) atoms could not be used on the target side in memory Markush searches.
Structures with explicit hydrogen could throw exception for allene and axial searches
Full table regeneration is needed to use JChem 14.7.7. Please, regenerate all JChem tables after upgrade. The new table version is 14.7.7.0.
{info} Older versions
Please visit this page for History of changes relating older JChem versions.