Re: [Rdkit-discuss] postgresql cartridge and fingerprints
Hi Greg, Thanks. I haven't started tests yet, so we'll see. Best wishes, Michal On 17 Mar 2015 15:08, Greg Landrum greg.land...@gmail.com wrote: Hi Michal, On Tue, Mar 17, 2015 at 3:02 PM, Michal Krompiec michal.kromp...@gmail.com wrote: Hello, I understand that the index for substructure searching is created by, for example: create index molidx on mols using gist(m) where m is the molecule column in mols table. Is this correct? yes, that's correct. How do I select the type of fingerprint used for the index? I just suspect that my dataset may require tweaking the fingerprint type for best performance. That's not configurable at the moment. If you would like to change the fingerprint for substructure screening, you would need to edit the source for the cartridge itself. I'm curious about what you think might need to be changed -greg -- Dive into the World of Parallel Programming The Go Parallel Website, sponsored by Intel and developed in partnership with Slashdot Media, is your hub for all things parallel software development, from weekly thought leadership blogs to news, videos, case studies, tutorials and more. Take a look and join the conversation now. http://goparallel.sourceforge.net/___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
Re: [Rdkit-discuss] postgresql cartridge and fingerprints
Hi Michal, On Tue, Mar 17, 2015 at 3:02 PM, Michal Krompiec michal.kromp...@gmail.com wrote: Hello, I understand that the index for substructure searching is created by, for example: create index molidx on mols using gist(m) where m is the molecule column in mols table. Is this correct? yes, that's correct. How do I select the type of fingerprint used for the index? I just suspect that my dataset may require tweaking the fingerprint type for best performance. That's not configurable at the moment. If you would like to change the fingerprint for substructure screening, you would need to edit the source for the cartridge itself. I'm curious about what you think might need to be changed -greg -- Dive into the World of Parallel Programming The Go Parallel Website, sponsored by Intel and developed in partnership with Slashdot Media, is your hub for all things parallel software development, from weekly thought leadership blogs to news, videos, case studies, tutorials and more. Take a look and join the conversation now. http://goparallel.sourceforge.net/___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
[Rdkit-discuss] postgresql cartridge and fingerprints
Hello, I understand that the index for substructure searching is created by, for example: create index molidx on mols using gist(m) where m is the molecule column in mols table. Is this correct? How do I select the type of fingerprint used for the index? I just suspect that my dataset may require tweaking the fingerprint type for best performance. Thanks, Michal -- Dive into the World of Parallel Programming The Go Parallel Website, sponsored by Intel and developed in partnership with Slashdot Media, is your hub for all things parallel software development, from weekly thought leadership blogs to news, videos, case studies, tutorials and more. Take a look and join the conversation now. http://goparallel.sourceforge.net/ ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
