TDE Generation of Pure Compound Families

Compound families (sets of compounds obtained by repeated application of the same change in molecular structure to the parent compound) for the current compound can be generated by clicking Compose Families from the Analyze Menu.

To compose families, the current molecule is broken into groups based on the selected Structure analysis method. The following Structure analysis methods are:
JOBACK - Joback Method
MP - Marrero-Pardillo Method
NRRC - Nannoolal-Rarey-Ramjugernath-Cordes Method
UNIFAC - Subgroups of Original UNIFAC
KT - Subgroups of NIST-KT UNIFAC
MOD - Subgroups of NIST-Modified UNIFAC
BENSON - Benson Method
GROUPSTRING - Primary groups as defined by TDE prediction suite
UFOMAIN - Main Groups of Original UNIFAC
UFTMAIN - Main Groups of NIST-KT UNIFAC
UFMMAIN - Main Groups of NIST-Modified UNIFAC
HEAVYATOMS - Atoms other than H/D

When TDE proceeds with the selected decomposition method, it will ask to save a file with the search results. The family generation process may take a few minutes and can be interrupted by the user. The resulting file is automatically opened then and can be re-opened in the future using Open Family or Compare to … Family submenus from the Analyze Menu.