CCL: Data processing before descriptor calculation
- From: "Sangeetha Subramaniam"
<srdshigella^^gmail.com>
- Subject: CCL: Data processing before descriptor calculation
- Date: Wed, 30 Dec 2009 01:16:28 -0500
Sent to CCL by: "Sangeetha Subramaniam" [srdshigella _ gmail.com]
Hi,
I would like to know the preliminary steps before calculating descriptors for a
compound (other than protonation). I am using Dragon for descriptor calculation.
Since Dragon doesn't recognize disconnected structure (compounds with more than
one structure in same file), I had to remove the smaller fragment of the
compound.
I am afraid doing so, because I might lose the complete information of the
compound. Can anyone please guide me through.
Thanks
Sangeetha.