[Cdk-devel] Replacing atoms (Fwd: CCL:2D pictures/structure generator)

[E.L. W. <eg...@sc...>]

Hi developers,

Regarding the second question below... 

Would it be interesting to have a replaceAtom(Atom toReplace, Atom newAtom)
in AtomContainer? 
Or even a replaceAtom(Atom toReplace, Fragment fragment)? The fragment should
have only one valency then.

Are there thoughts on this, or shall I just add them?

Egon

----------  Forwarded Message  ----------

Subject: CCL:2D pictures/structure generator
Date: Thu, 26 Sep 2002 15:42:32 +0100
From: "Iain Wallace" <wal...@tc...>
To: "CCL" <che...@cc...>

Hi all,

I have two quick questions if you don't mind:
1) Does any one know of a free program that convert molecules in smiles
 format ( or some other format) into a picture, using a command line for
 windows. I want to create an excel spreadsheet with a picture of each of my
 molecules, by using a simple script. 2) Does any one know of a free program
 that can generate molecules based on a given fragment. I have a drug
 molecule, and a protein, and would like to generate molecules by modifying
 some of the substituents of the drug molecule and attempt to dock them.

Thanks for any help you can give me

Iain

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