> That's all I know about that key definition.
Likewise - I’ve seen in a few places but not aware if it’s truly correct. Extending OB SMARTS to handle component level grouping shouldn’t be too much work. The parser just needs to label the components of the pattern. The matcher can then check this post match (same as stereochem is implemented) by labelling the connected components. J On Oct 21, 2014, at 1:38 PM, Andrew Dalke <da...@dalkescientific.com> wrote: > On Oct 21, 2014, at 1:13 PM, John May wrote: >> Note that 166 "(*).(*)” or “([!#1]).([!#1])" could also be added (based on >> the suffixed comment). > > I don't recall the history of that one. > > According to an old email exchange I had with T J O'Donnell in 2008: > >> #166 is OK as (*).(*) except for SMARTS in OpenBabel >> where that won't work > > because > >> OpenBabel does not support SMARTS fragments > > (His "Design and Use of Relational Databases in Chemistry" > uses "(*).(*)" as the pattern for #166.) > > I also have an email from 2010 to someone else where I write: > >> According to OpenBabel, Bit 166 is supposed to be "Fragments", >> which they define as "(*).(*)" And RDKit doesn't implement that bit as >> a pattern, saying "Fragments FIX: this can't be done in SMARTS" > > > That's all I know about that key definition. > > > Andrew > da...@dalkescientific.com > > ------------------------------------------------------------------------------ Comprehensive Server Monitoring with Site24x7. Monitor 10 servers for $9/Month. Get alerted through email, SMS, voice calls or mobile push notifications. Take corrective actions from your mobile device. http://p.sf.net/sfu/Zoho _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
