GADD
MUG'01 -- 6-9 March 2001 -- Santa Fe, NM
previous
|
toc
|
next
Jeremy Yang
Connecting Fragments
GADD connects ICs to non-ICs (IC = isolating carbon).
The IC and non-IC must also be designated attachment points and compatible with respect to bond order (single-double-triple).
The attachment is accomplished by one of
three reaction transforms specified by SMIRKS
.
Example: Connecting the fragments of Minoxidil.
Minoxidil has
three FRAGs, four CFRAGs, and two RINGs
.
Result: "MINOXENSTEIN"!
Plot of population growth
500 sample structures (PDF file)
Result: big numbers, as expected. 4 FRAGs, 3 CFRAGs, and 2 RINGs result in 7000+ unique, fit molecules, AMWT 200-500, 11-50 heavy atoms. The trend suggests this is near the asymtotic limit for these parameters.
MUG'01 -- 6-9 March 2001 -- Santa Fe, NM
Daylight Chemical Information Systems Inc.
info@daylight.com