On 14 May 2012 13:18, Egon Willighagen <[email protected]> wrote:
> On Mon, May 14, 2012 at 10:58 AM, Christoph Steinbeck
> <[email protected]> wrote:
> > c1ccc(C[C@@H](C(N[C@H](Cc2c3ccccc3[nH]c2)C(N[C@@H](CCCN)C(N[C@
> @H](Cc2ccc(cc2)O)C(N[C@H](C(N[C@@H]
>
> Mmm... if I try the indole bit, it seems to work fine:
>
> Cc2c3ccccc3[nH]c2
>
>
Try CCc2c3ccccc3[nH]c2
http://ambit.uni-plovdiv.bg:8080/dbst/depict/cdk?search=CCc2c3ccccc3%5BnH%5Dc2
Regards,
Nina
> I also note that Daylight fails on the long SMILES too....
>
> > Cl.Cl.Oc1ccc2CC3[C@](Cc4c(-c5ccccc5)c(C)[nH0](Cc5ccccc5)c4[C@@H]([C@
> ](CCN3CC3CC3)(c2c1O1)2)1)2(O)
>
> Thanx for checking!
>
> We'll have to look at these...
>
> Egon
>
>
> --
> Dr E.L. Willighagen
> Postdoctoral Researcher
> Department of Bioinformatics - BiGCaT
> Maastricht University (http://www.bigcat.unimaas.nl/)
> Homepage: http://egonw.github.com/
> LinkedIn: http://se.linkedin.com/in/egonw
> Blog: http://chem-bla-ics.blogspot.com/
> PubList: http://www.citeulike.org/user/egonw/tag/papers
>
>
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