QSAR Society Colleagues,
I am attempting to calculate molecular descriptors for the two
attached, non-proprietary molecules in SYBYL mol2
format using DRAGON 3.0 (1fbc.ml2 and 1fbf.ml2).
The calculations fail with an error message "Hydrogens are
probably lacking." Since the molecules do contain
hydrogens, I am stumped trying to figure out what is the problem. I have
tried removing hydrogens and adding them back
on in SYBYL, but this does not help.
If I repeat the calculations using DRAGON 2.1, the calculations
work fine.
Perhaps someone thinks that DRAGON has problems processing
phosphate groups ? This apparently is NOT the
case. I have attached a third SYBYL mol2 file, 1csc_1.ml2, which works
just fine with DRAGON 3.0.
I would be most grateful to anyone who has an idea what is going
on here !!! I am pulling my hair out on this one.
Thank you,
Jim Metz
James T. Metz, Ph.D.
Research Investigator Chemist
GPRD R46Y AP10-2
Abbott Laboratories
100 Abbott Park Road
Abbott Park, IL 60064-6100
U.S.A.
Office (847) 936 - 0441
FAX (847) 935 - 0548
james.metz(a)abbott.com
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