Is it possible, with Open Babel to calculate the principle moment of
inertia for a library of 3d compounds?
Thanks
-Kareem
--
Live Security Virtual Conference
Exclusive live event will cover all the ways today's security
Two questions, one of which Im sure is very simple question but i cant seem
to figure it out
1)
When i type in the command for obfit:
obfit smartscode ref.sdf library.sdf
it give me the output only in the command prompt window.
I tried adding -o and ouputfile.sd and nothing happened. How do i
is it possible with Babel to re-order an sdf file based off of a data field
I have an sdf file with a docking score data filed.
i was looking at the --sort command but as far as i can tell it only sorts
based off of descriptors.
Thanks
-Kareem
---
