CDD Vault Update (February 2020): ChemAxon JChem upgraded within CDD Vault
February 28, 2020
Linus Pauling, an American chemist, peace activist, author, and educator praised as one of the 20 greatest scientists of all time, wrote that “Every aspect of the world today – even politics and international relations – is affected by chemistry.” With such importance given to chemistry, CDD surely wants to ensure that your chemistry is accurately represented within CDD Vault!
New ChemAxon JChem Version 20.3.0
CDD has always partnered with ChemAxon to use their JChem chemistry cartridge as the chemistry engine within our CDD Vault platform. This latest upgrade resolves a number of reported bugs.
No More InChI-Based Duplicate Detection
During the molecule registration process, CDD Vault previously detected possible tautomers and other duplicates by comparing their standard InChIs. Unfortunately, InChI does not account for valid differences such as enhanced stereochemistry, leading to many false positives. With the upgrade to ChemAxon JChem version 20.3.0, this additional InChI-based tautomer detection step will no longer be performed and CDD Vault will only use the ChemAxon duplicate checking algorithms.