On Jul 8, 2007, at 11:28 AM, RzmmDX wrote:
>
> i been using the fragmenter class made by Rajarshi Guha.
>
> i parse this smiles string "C(CC(C(=O)O)N)CNC(=NO)N" it has 2 hydroxyl
> groups,
> how do i break the bond that bonds the hydroxyl group to the molecule?
The trick will be to identify the -OH group (either by SMARTS or by
hand). Once you have the hydroxyl O atom, you can get all the bonds
connected to it (getConnectedBonds) and then choose that bond whose
other atom is a C. You can then remove that bond.
Of course, this will result in 3 disconnected components. If just
want to remove the -OH's then make sure to remove the O's as well
-------------------------------------------------------------------
Rajarshi Guha <[EMAIL PROTECTED]>
GPG Fingerprint: 0CCA 8EE2 2EEB 25E2 AB04 06F7 1BB9 E634 9B87 56EE
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Does Ramanujan know Polish?
-- E.B. Ross
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