Re: [Rdkit-discuss] RD Kit PostgreSQL in a container
you might want to look at these that we're been using for several years: https://hub.docker.com/r/informaticsmatters/rdkit-cartridge-debian/tags This the GitHub repo for this and several other flavours of RDKit container images: https://github.com/InformaticsMatters/docker-rdkit Tim On 04/12/2019 18:36, Webster Homer wrote: I’m looking at running RD Kit Postgresql cartridge in a docker container. Has anyone done this? There are PostgreSQL containers available on line at https://hub.docker.com/_/postgres if there is an existing dockerfile with the RDKit extension, that would be great. If not has anyone built one? Ideally I’d start from one of the existing dockerfiles. RDKit Postgresql in the current distribution is version 11.2, the dockerfiles on the hub include an 11 and an 11.6 version. Any idea as to which one to use? I’m new to dockerfiles, I’d appreciate any suggestions Regards, Webster Homer This message and any attachment are confidential and may be privileged or otherwise protected from disclosure. If you are not the intended recipient, you must not copy this message or attachment or disclose the contents to any other person. If you have received this transmission in error, please notify the sender immediately and delete the message and any attachment from your system. Merck KGaA, Darmstadt, Germany and any of its subsidiaries do not accept liability for any omissions or errors in this message which may arise as a result of E-Mail-transmission or for damages resulting from any unauthorized changes of the content of this message and any attachment thereto. Merck KGaA, Darmstadt, Germany and any of its subsidiaries do not guarantee that this message is free of viruses and does not accept liability for any damages caused by any virus transmitted therewith. Click http://www.merckgroup.com/disclaimer to access the German, French, Spanish and Portuguese versions of this disclaimer. ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
Re: [Rdkit-discuss] RD Kit PostgreSQL in a container
Hi, I am working on for this for the next Chembience release (0.3.0 which I hope will be out in January). It adds RDKit to the official Postgres container repository at https://hub.docker.com/_/postgres If you checkout https://github.com/chembience/chembience-postgresql-rdkit.git *and use branch deploy*, it should be in working conditions (images should be available from Docker hub). It can be used by the provided docker-compose.yml script in the repository, i.e. it can be started with *docker-compose up* I will add more documentation and some improvements for the January release :-). And it currently works only for Postgres 11. Best, Markus https://chembience.com On Wed, Dec 4, 2019 at 7:38 PM Webster Homer < webster.ho...@milliporesigma.com> wrote: > I’m looking at running RD Kit Postgresql cartridge in a docker container. > Has anyone done this? There are PostgreSQL containers available on line at > https://hub.docker.com/_/postgres if there is an existing dockerfile > with the RDKit extension, that would be great. > > > > If not has anyone built one? Ideally I’d start from one of the existing > dockerfiles. > > > > RDKit Postgresql in the current distribution is version 11.2, the > dockerfiles on the hub include an 11 and an 11.6 version. Any idea as to > which one to use? > > > > I’m new to dockerfiles, I’d appreciate any suggestions > > > > Regards, > > Webster Homer > This message and any attachment are confidential and may be privileged or > otherwise protected from disclosure. If you are not the intended recipient, > you must not copy this message or attachment or disclose the contents to > any other person. If you have received this transmission in error, please > notify the sender immediately and delete the message and any attachment > from your system. Merck KGaA, Darmstadt, Germany and any of its > subsidiaries do not accept liability for any omissions or errors in this > message which may arise as a result of E-Mail-transmission or for damages > resulting from any unauthorized changes of the content of this message and > any attachment thereto. Merck KGaA, Darmstadt, Germany and any of its > subsidiaries do not guarantee that this message is free of viruses and does > not accept liability for any damages caused by any virus transmitted > therewith. Click http://www.merckgroup.com/disclaimer to access the > German, French, Spanish and Portuguese versions of this disclaimer. > ___ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss > ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
Re: [Rdkit-discuss] RD Kit PostgreSQL in a container
Hi, you might want to take a look at this Docker image maintained by Matt Swain: https://github.com/mcs07/docker-postgres-rdkit Cheers, p. On 04/12/2019 18:36, Webster Homer wrote: I’m looking at running RD Kit Postgresql cartridge in a docker container. Has anyone done this? There are PostgreSQL containers available on line at https://hub.docker.com/_/postgres if there is an existing dockerfile with the RDKit extension, that would be great. If not has anyone built one? Ideally I’d start from one of the existing dockerfiles. RDKit Postgresql in the current distribution is version 11.2, the dockerfiles on the hub include an 11 and an 11.6 version. Any idea as to which one to use? I’m new to dockerfiles, I’d appreciate any suggestions Regards, Webster Homer This message and any attachment are confidential and may be privileged or otherwise protected from disclosure. If you are not the intended recipient, you must not copy this message or attachment or disclose the contents to any other person. If you have received this transmission in error, please notify the sender immediately and delete the message and any attachment from your system. Merck KGaA, Darmstadt, Germany and any of its subsidiaries do not accept liability for any omissions or errors in this message which may arise as a result of E-Mail-transmission or for damages resulting from any unauthorized changes of the content of this message and any attachment thereto. Merck KGaA, Darmstadt, Germany and any of its subsidiaries do not guarantee that this message is free of viruses and does not accept liability for any damages caused by any virus transmitted therewith. Click http://www.merckgroup.com/disclaimer to access the German, French, Spanish and Portuguese versions of this disclaimer. ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
[Rdkit-discuss] RD Kit PostgreSQL in a container
I'm looking at running RD Kit Postgresql cartridge in a docker container. Has anyone done this? There are PostgreSQL containers available on line at https://hub.docker.com/_/postgres if there is an existing dockerfile with the RDKit extension, that would be great. If not has anyone built one? Ideally I'd start from one of the existing dockerfiles. RDKit Postgresql in the current distribution is version 11.2, the dockerfiles on the hub include an 11 and an 11.6 version. Any idea as to which one to use? I'm new to dockerfiles, I'd appreciate any suggestions Regards, Webster Homer This message and any attachment are confidential and may be privileged or otherwise protected from disclosure. If you are not the intended recipient, you must not copy this message or attachment or disclose the contents to any other person. If you have received this transmission in error, please notify the sender immediately and delete the message and any attachment from your system. Merck KGaA, Darmstadt, Germany and any of its subsidiaries do not accept liability for any omissions or errors in this message which may arise as a result of E-Mail-transmission or for damages resulting from any unauthorized changes of the content of this message and any attachment thereto. Merck KGaA, Darmstadt, Germany and any of its subsidiaries do not guarantee that this message is free of viruses and does not accept liability for any damages caused by any virus transmitted therewith. Click http://www.merckgroup.com/disclaimer to access the German, French, Spanish and Portuguese versions of this disclaimer. ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
