[Rdkit-discuss] atom mapping in reaction searches

Hey guys,   I'm still working on my search engine for reactions and I'm a bit puzzled as to what RDKit does with atom mapping information. I'm still working with the PostgreSQL cartridge version 0.73.0, which should correspond to the release 2017.9.3.   I'm starting off with this example react

Re: [Rdkit-discuss] atom mapping in reaction searches

Hey guys,   any chance to get an answer on my issue? Even if the answer is that this feature is currently not included in RDKit, it would still be helpful :-)   Best regards Sebastian   Gesendet: Dienstag, 24. April 2018 um 09:33 Uhr Von: "Sebastian Wandernoth" An: rdk

Re: [Rdkit-discuss] atom mapping in reaction searches

hanks for pointing me to the correct syntax to do so.   Best regards Sebastian   Gesendet: Montag, 14. Mai 2018 um 08:58 Uhr Von: "Greg Landrum" An: "Sebastian Wandernoth" Cc: "RDKit Discuss" Betreff: Re: [Rdkit-discuss] atom mapping in reaction searches Hi S

[Rdkit-discuss] creating an index on reactions in postgres

Hi all,   I want to create an index on my reaction objects that I have in my Postgres database. I'm using version 0.73.0 of the cartridge.   In the tutorial I found only the possibility to create an index on molecules. I'm referring to the line "create index molidx on rdk.mols using gist(m);"

Re: [Rdkit-discuss] creating an index on reactions in postgres

Hi all,   I managed to create the index and the search is much faster now.   Any help on the matter of rendering the reactions directly from the database would still be greatly appreciated.   Thanks Sebastian   Gesendet: Donnerstag, 14. Juni 2018 um 15:47 Uhr Von: "Sebastian Wande

Re: [Rdkit-discuss] creating an index on reactions in postgres

Hi Greg,   Gesendet: Freitag, 15. Juni 2018 um 15:27 Uhr Von: "Greg Landrum" An: "Sebastian Wandernoth" Cc: "RDKit Discuss" Betreff: Re: [Rdkit-discuss] creating an index on reactions in postgres Hi Sebastian,   On Fri, Jun 15, 2018 at 12:38 PM Sebastian W