I am using IJC 5.4.1. When I imported the attached structure file into IJC using Duplicate Filtering and Tautomer Duplicate Checking (using the default standardization), some of the duplicates were not caught. In the attached example, three pairs of duplicates were imported as described, but only one compound (3b) was identified as a duplicate and excluded from importation.
Why aren't compounds 1b and 2b identified as duplicates of 1a and 2a (respectively)?
After investigating the issue in version 5.4.1 and in current development version I concluded the following:
- the compounds are not found during import because there was a bug in the tautomer generation used by IJC 5.4.1.
- the bug was identified and fix will be available in the next release (5.5). JChem Base version 5.5 is scheduled to be released next month.
Tim could You please estimate when the IJC 5.5 will be released?
We expect IJC 5.5 to be released soon after the JChem 5.5 release. e.g. next month.