W:Substructure matching
- From: "Sean, , OBrien"
<drseanobrien=at=yahoo.co.uk>
- Subject: W:Substructure matching
- Date: Fri, 22 Apr 2005 19:02:08 -0400
Hi All,
I am searching for some software that will help me to identify the atoms within
a molecule that match a query substructure. For example I wish to find which
atoms belong to an imidazole ring. The aim is to extract the matching
substructure while keeping the original atomic coordinates.
I know that several substructure matching routines exist, and some are even
freely available but I haven't found any that return the identity of the
matching atoms. Some return the whole molecule or a tally of how many times the
substructure is present. They obviously "know" which atoms match but I
am having difficulty identifying them. Similarly matching strings in SMILES
doesn't return the initial atom ids.
I would be very grateful for any routines that do this, or that can be modified
for this purpose,
Many Thanks,
Sean O'Brien