On Mon, Oct 3, 2011 at 3:17 PM, Roman Eisner <reis...@ualberta.ca> wrote: > Hi There, > I want to implement certain chemical-structure based rules. I was curious if > CDK is able to do this. Here are a few examples:
Yes, the CDK can do all of these, but not necessarily as a simple query. > - Find the compounds where the heaviest atom bonded to an hydrogen atom is > an actinide. This could be done by identifying atoms with one or more H's and sorting by atomic number. If the top element has an atomic number between 89 & 103, then your query is satisfied > - Number of substructures: Find the number of aromatic rings in a compound. This could be done via a SMARTS query, or simply run the ring finder > - Tell whether a compound is acyclic. Once again, either by a SMARTS query (ie [R]) or else just run the ring finder and identify one or more ring atoms > - Adjacency of structures: Find compounds that have a glycerol linked to a > saturated fatty acid with an Ester link. I suppose this could be done via a (hairy?) SMARTS query -- Rajarshi Guha NIH Chemical Genomics Center ------------------------------------------------------------------------------ All the data continuously generated in your IT infrastructure contains a definitive record of customers, application performance, security threats, fraudulent activity and more. Splunk takes this data and makes sense of it. Business sense. IT sense. Common sense. http://p.sf.net/sfu/splunk-d2dcopy1 _______________________________________________ Cdk-user mailing list Cdk-user@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/cdk-user
