Hello all,
I’m trying to work out a good way to perform structure generation from
molecular formula for integration into an analytical pipeline in our lab.
Specifically, what I want to do is generate (up to) ~100,000 structures for any
given molecular formula and subsequently down-select from that set using some
structural similarity filtering. It looks like I could potentially bend the
RandomGenerator function within the structgen package to my structure
generation needs, but I was hoping to do this within R, and from what Zach
tells me, there is no wrapper for the structgen package in rCDK as of yet.
Zack suggested I could use rJava, which is a great idea, but he also pointed
out that I might consider posting here in case someone else had tried to do
something similar already and thus I might avoid reinventing the wheel.
I’d appreciate any ideas or guidance you all might have.
Best regards,
Lee
--
P. Lee Ferguson, Ph.D.
Associate Professor
Department of Civil & Environmental Engineering
Pratt School of Engineering &
Nicholas School of the Environment
Duke University
121 Hudson Hall, Box 90287
Durham, NC 27708-0287
http://ferguson.cee.duke.edu
Phone: 919-660-5460
Fax: 919-660-5454
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