[Cdk-user] Re: valid smiles

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

On Tuesday 03 September 2002 20:05, Ge Cong wrote:
> I am using CDK and it looks like
> "COc1cccc(CC2=C(Oc3cc(ccc3C2=O)C#N)[C@@H](C(C)C)N(CCCN)C(=O)c4ccc5OCOc5c4)c
>1 " is not accepted by the package as a valid simles? Am I right?
>
> I really appreciate your help.

Looking at the SMILES suggest me that the CDK SMILES parser does not 
understand the @@... the rest looks ok...

This string works:
COc1cccc(CC2=C(Oc3cc(ccc3C2=O)C#N)C(C(C)C)N(CCCN)C(=O)c4ccc5OCOc5c4)c1

i.e. [C@@H] -> C

If you really need the [C@@H] syntax badly, please file a wishlist bug at 
SourceForge...

Egon