Hi Greg, > Correct. They are not currently supported in either SMARTS or reaction > SMARTS.
D'oh! With hindsight this would have been a good one for the "What's missing" session at the UGM! : ) > I have to think about it a bit more, but I believe that getting the correct > behavior in the SMARTS matcher is going to be difficult (this is why it's not > already supported). > However, modifying the Reaction SMARTS parser so that > it allows you to do intra-molecular reactions is certainly doable for the next > release. It won't be perfect (if you have two components in the single > reactant, the matches in that reactant won't be limited to a single > component), but it should handle most cases. That would be a good start! But I guess this means that enumeration would be fairly well sorted, but full control in searching mixtures / reactions would rely on the 'difficult' support in the SMARTS matcher(?) Kind regards James ______________________________________________________________________ PLEASE READ: This email is confidential and may be privileged. It is intended for the named addressee(s) only and access to it by anyone else is unauthorised. If you are not an addressee, any disclosure or copying of the contents of this email or any action taken (or not taken) in reliance on it is unauthorised and may be unlawful. If you have received this email in error, please notify the sender or [email protected]. Email is not a secure method of communication and the Company cannot accept responsibility for the accuracy or completeness of this message or any attachment(s). Please check this email for virus infection for which the Company accepts no responsibility. If verification of this email is sought then please request a hard copy. Unless otherwise stated, any views or opinions presented are solely those of the author and do not represent those of the Company. The Vernalis Group of Companies 100 Berkshire Place Wharfedale Road Winnersh, Berkshire RG41 5RD, England Tel: +44 (0)118 938 0000 To access trading company registration and address details, please go to the Vernalis website at www.vernalis.com and click on the "Company address and registration details" link at the bottom of the page.. ______________________________________________________________________ ------------------------------------------------------------------------------ Don't let slow site performance ruin your business. Deploy New Relic APM Deploy New Relic app performance management and know exactly what is happening inside your Ruby, Python, PHP, Java, and .NET app Try New Relic at no cost today and get our sweet Data Nerd shirt too! http://p.sf.net/sfu/newrelic-dev2dev _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
