you can allways visualise yours SMARTS by using http://www.smartsview.de/
pozdrawiam Adrian 2014-03-27 17:44 GMT+01:00 Jameed Hussain <jameed.x.huss...@gsk.com>: > Try this: > > [*!H0;!$(*~[#0])] > > > > I don't think you can do what you want without a recursive SMARTS. It's > well worth doing the Daylight exercises to get your head around recursive > SMARTS - they are really useful. > > > > Cheers > > Jameed > > > > *From:* Nicholas Firth [mailto:nicholas.fi...@icr.ac.uk] > *Sent:* 27 March 2014 15:23 > *To:* rdkit-discuss@lists.sourceforge.net Discuss > *Subject:* [Rdkit-discuss] SMARTS behaviour > > > > Hi RDKitters, > > > > This isn't strictly an RDKit based issue, but I guess someone here will be > able to help me. I'm trying to identify the index of atoms in a molecule > which have one or more hydrogen bonded to them but are not bonded to a > dummy atom ([*]). > > > > >>> mol = Chem.MolFromSmiles('[*]CCC[*]') > > >>> patt = Chem.MolFromSmarts('[*H1,H2,H3,H4]!~[#0]') > > >>> print mol.GetSubstructMatches(patt) > > () > > > > I'd expect this to return (1). But it would appear that I'm in the wrong, > as Pipeline Pilot give the same result. Is there a SMARTS query that will > give me the matches that I want or do I have to go back to iterating over > atoms? > > > > Many thanks in advance. > > > Best, > > Nick > > > > *Nicholas C. Firth* | PhD Student | Cancer Therapeutics > > The Institute of Cancer Research | 15 Cotswold Road | Belmont | Sutton | > Surrey | SM2 5NG > > T 020 8722 4033 | E nicholas.fi...@icr.ac.uk | W www.icr.ac.uk | Twitter > @ICRnews <https://twitter.com/ICRnews> > > *Facebook* www.facebook.com/theinstituteofcancerresearch > > *Making the discoveries that defeat cancer* > > > > > > The Institute of Cancer Research: Royal Cancer Hospital, a charitable > Company Limited by Guarantee, Registered in England under Company No. > 534147 with its Registered Office at 123 Old Brompton Road, London SW7 3RP. > > This e-mail message is confidential and for use by the addressee only. If > the message is received by anyone other than the addressee, please return > the message to the sender by replying to it and then delete the message > from your computer and network. > > ------------------------------ > > This e-mail was sent by GlaxoSmithKline Services Unlimited > (registered in England and Wales No. 1047315), which is a > member of the GlaxoSmithKline group of companies. The > registered address of GlaxoSmithKline Services Unlimited > is 980 Great West Road, Brentford, Middlesex TW8 9GS. > > > ------------------------------------------------------------------------------ > > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss > >
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