Hi Jacob,
Principal component analysis (pca) might work but it will modify the
original dimensions as a linear combination, which might make it difficult
to derive physical meaning out of it. May be, you could use decision trees
which give results that are easier to interpret. Looking at decision
I wrote a simple script following Prof. Jürgen's suggestion. I have
attached it to this email. It will only serve the purpose of generating
combinations based on specified positions and fragments.
regards,
harsh
On Mon, Aug 11, 2014 at 8:31 PM, Harshavardhan Khare
wrote:
> H
2
> Lab: +1-410-614-4894
> Fax: +1-410-955-2926
> http://lupo.jhsph.edu
>
> On Aug 11, 2014, at 10:34 AM, Harshavardhan Khare
> wrote:
>
> Dear all,
> I have a small organic molecule with three functional groups. I also have
> another list of functional gro
Dear all,
I have a small organic molecule with three functional groups. I also have
another list of functional groups. I want to generate all possible
combinations of the molecule and any of the three functional groups from
the list.
Does anybody know a program that performs this task and writes al
