Vinay,
Thanks for your reply, i was using smiles to view the structure, so few are in smarts. I just wanted to convert smiles to smarts and smarts to smiles.
Ok, now that I know what you're doing, I can suggest a possible way to do it, but it's not easy. Attached is a little Perl program that might work for 95% of the SMARTS you will encounter. With a bit of work, you might be able to improve it even more. (If you need this in C or C++, it's a lot harder.) You should be able to modify this example to suit your needs. This will parse a SMARTS, and also knows what symbols are valid for SMILES atoms and bonds. Any time it encounters a SMARTS atom that's not a valid SMILES atom, it is replaced it with '*'. C1[C,N]CCCC1 ==> C1*CCCC1 CC-=CC ==> CC-CC It's made more difficult by aromatic structures, for example, c1[n,c]cccc1 becomes c1*cccc1, which in theory is a valid aromatic SMILES, but in practice some interpreters don't consider it aromatic. It doesn't try to deal with bonds, and there are probably SMARTS that it doesn't get right, I just spent a few minutes on it. Craig
smarts2smiles.pl
Description: Perl program
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