I've put up a small standalone application that lets you search a collection of molecules in SD format (single or multi-conformer) for a pharmacophore query. The query is defined in an XML document (example at http://cheminfo.informatics.indiana.edu/~rguha/code/java/ pcore.xml)
It's not the fastest thing around - some optimizations are in the works, but it searches ~ 950 molecules (comprising ~64000 conformers) in 3 minutes with a simple pharmacophore definition (2 groups and 1 distance constraint) See http://cheminfo.informatics.indiana.edu/~rguha/code/java/#pcore ------------------------------------------------------------------- Rajarshi Guha <[EMAIL PROTECTED]> GPG Fingerprint: 0CCA 8EE2 2EEB 25E2 AB04 06F7 1BB9 E634 9B87 56EE ------------------------------------------------------------------- Q: What do you get when you cross a mosquito with a mountain climber? A: Nothing. You can't cross a vector with a scaler. ------------------------------------------------------------------------- This SF.net email is sponsored by: Splunk Inc. Still grepping through log files to find problems? Stop. Now Search log events and configuration files using AJAX and a browser. Download your FREE copy of Splunk now >> http://get.splunk.com/ _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
