JChem Choral History of Changes
Long Term Supported Release - April 21st, 2021: JChem Choral 21.4.1 (Helium.1)
No changes.
March 24th, 2021: JChem Choral 21.4.0
Improvements
- Hit_highlight operator is implemented for highlighting hits of database search. Documentation
- Added workaround to enable cost calculation for queries larger then the VARCHAR size limit.
Bugfixes
- Duplicate search could result missing hit in case of structures with repeating units.
February 23rd, 2021: JChem Choral 21.3.0
Improvements
Bugfixes
- Duplicate and full fragment search failed with some query structures if the molecule type had generic tautomerization method and some custom transformation set in its standaridzer configuration.
February 1st, 2021: JChem Choral 21.2.0
No changes.
January 21st, 2021: JChem Choral 21.1.0
Improvements
- Significant speedup at similarity search with low or zero similarity threshold. Decreasing the threshold still slows down searches, but the effect on speed is decreased.
December 3rd, 2020: JChem Choral 20.21.0
No changes.
October 29th, 2020: JChem Choral 20.20.0
No changes.
Long Term Supported Release - February 18th, 2021: JChem Choral 20.19.2 (Gallium.2)
No changes.
Long Term Supported Release - October 28th, 2020: JChem Choral 20.19.1 (Gallium.1)
September 17th, 2020: JChem Choral 20.19.0
No changes.
September 2nd, 2020: JChem Choral 20.18.0
Bugfixes
- Double bond stereo information was sometimes also ignored in case of IGNORETETRAHEDRALSTEREO option.
August 12th, 2020: JChem Choral 20.17.0
Bugfixes
- Queries with explicit H and any or notlist atoms didn't match the appropriate target in generic tautomer substructure search.
July 20th, 2020: JChem Choral 20.16.0
No changes.
June 30th, 2020: JChem Choral 20.15.0
Improvements
-
New, simpler syntax is available for full fragment search. Documentation
-
The use of normal canonical tautomers in full fragment search is also available . Documentation
Dropping index is necessary before upgrade in Choral.
June 18th, 2020: JChem Choral 20.14.0
No changes.
May 22nd, 2020: JChem Choral 20.13.0
No changes.
May 4th, 2020: JChem Choral 20.12.0
Improvements
- Consideration of chiral flag can be set by stereoAssumption = RELATIVE parameter in the type files. Documentation
April 16th, 2020: JChem Choral 20.11.0
Bugfixes
- AIOBE could have been thrown in case of some standardizer configuration.
April 6th, 2020: JChem Choral 20.10.0
Improvements
-
Non-valid structures can be imported and indexed However, they won't hit any structure, including themselves.
-
New tautomerization method added to the molecule type definitions called CANONIC_GENERIC_HYBRID. Documentation
March 23th, 2020: JChem Choral 20.9.0
No changes.
Long Term Supported Release - September 17th, 2020: JChem Choral 20.8.5 (Fermium.5)
No changes.
Long Term Supported Release - August 12th, 2020: JChem Choral 20.8.4 (Fermium.4)
No changes.
Long Term Supported Release - June 5th, 2020: JChem Choral 20.8.3 (Fermium.3)
No changes.
Long Term Supported Release - May 14th, 2020: JChem Choral 20.8.2 (Fermium.2)
No changes.
Long Term Supported Release - March 30th, 2020: JChem Choral 20.8.1 (Fermium.1)
March 13th, 2020: JChem Choral 20.8.0
Bugfixes
- Tautomer duplicate search didn't find hits for some structures with tetrahedral stereo information.
March 3rd, 2020: JChem Choral 20.7.0
No changes.
February 26th, 2020: JChem Choral 20.6.0
Bugfixes
- Non-polymer query was not found in polymer targets if it was matching on end groups.
February 21st, 2020: JChem Choral 20.5.0
No changes.
February 7th, 2020: JChem Choral 20.4.0
Bugfixes
- Large structures with stereo configuration could be incorrectly handled.
January 24th, 2020: JChem Choral 20.3.0
Improvements
- Searching with ignored tetrahedral stereo information has been introduced. Documentation
Bugfixes
- Tautomer search could give false hits with queries containing explicit Hydrogen atoms.
January 21st, 2020: JChem Choral 20.2.0
No changes.
January 13th, 2020: JChem Choral 20.1.0
Improvements
- Technical improvements were made on the search process.
Reindex of tables is needed.
December 19th, 2019: JChem Choral 19.27.0
Improvements
- Searching compounds in materialized views with fast sync are supported by Choral.
December 12th, 2019: JChem Choral 19.26.0
No changes.
November 29th, 2019: JChem Choral 19.25.0
Improvements
- Duplicate search takes also higher order stereo information (like axial stereo information) into account.
Bugfixes
- Performing joined queries including search on multiple molecular column could miss hits.
November 15th, 2019: JChem Choral 19.24.0
No changes.
November 8th, 2019: JChem Choral 19.23.0
No changes.
October 21th, 2019: JChem Choral 19.22.0
Improvements
-
Cache size decreased by 20% for target-type datasets.
-
15% indexing speed improvement.
-
20-50% search speedup for frequent queries
Bugfixes
October 7th, 2019: JChem Choral 19.21.0
No changes..
September 18th, 2019: JChem Choral 19.20.0
Bugfixes
-
Search Engine
- Nitrogen in marked tetrahedral stereo chiral center matched Nitrogen in unmarked chiral center.
September 2nd, 2019: JChem Choral 19.19.0
No changes.
August 3rd, 2019: JChem Choral 19.18.0
No changes.
July 6th, 2019: JChem Choral 19.17.0
Bugfixes
- Create index failed on materialized views.
July 4th, 2019: JChem Choral 19.16.0
No changes.
June 27th, 2019: JChem Choral 19.15.0
No changes.
June 24th, 2019: JChem Choral 19.14.0
No changes.
June 17th, 2019: JChem Choral 19.13.0
No changes.
June 3rd, 2019: JChem Choral 19.12.0
No changes.
May 21st, 2019: JChem Choral 19.11.0
No changes.
April 8th, 2019: JChem Choral 19.9.0
No changes.