Hello, Very nice work on this project!
Sorry if this is a known issue. I looked through the mailing lists and didn't see the same problem listed. When I perform a substructure search using the postgres cartridge, >99% of the time it works perfectly and is incredibly fast. Sometimes I encounter situations where the system never returns a result, even after many hours on a small dataset. A good example is this: select count(substance_id) from substance where rdkmol@>'CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCBr' (rdkmol is type mol with the index in place) The only way to stop is by restarting postgres. Interestingly though, the following returns the count rather quickly: select count(substance_id) from substance where rdkmol@>'CCCCCCCCCCCCCCBr' I've encountered other examples where repeated atoms or components, such as the O's in the example below cause the same problem: select count(substance_id) from substance where rdkmol@>'O.O.O.O.O.O.O.O.O.O.OS(O)(=O)=O' I'd like to be able to run this on an internal webserver. When the query hangs, the cpu is at ~100%. Unfortunately, setting the postgres statement_timeout parameter does not help in this case. Any suggestions on how to improve the query or how to kill it after a certain amount of time without restarting postgres? Thanks a lot, Greg ------------------------------------------------------------------------------ Find and fix application performance issues faster with Applications Manager Applications Manager provides deep performance insights into multiple tiers of your business applications. It resolves application problems quickly and reduces your MTTR. Get your free trial! https://ad.doubleclick.net/ddm/clk/302982198;130105516;z _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
