Re: [Rdkit-discuss] Chembience Postgres RDKit extension

2021-05-09 Thread Markus Sitzmann
Hello, I have added a Postgres-13/RDKit 2021.03-Version to my Chembience Postgres RDKit project (https://github.com/chembience/docker-postgres-rdkit-compile) Available Docker images are now *chembience/postgres-rdkit:postgres-13.rdkit-2021.03 (new)*

Re: [Rdkit-discuss] Chembience Postgres RDKit extension

2021-03-07 Thread Greg Landrum
That's really cool, thanks Markus! On Sat, Mar 6, 2021 at 7:34 PM Markus Sitzmann wrote: > Hello, > > I have reworked the Postgres RDKit extension module of Chembience and made > it a spin-off project of its own which is available at: > >

[Rdkit-discuss] Chembience Postgres RDKit extension

2021-03-06 Thread Markus Sitzmann
Hello, I have reworked the Postgres RDKit extension module of Chembience and made it a spin-off project of its own which is available at: https://github.com/chembience/docker-postgres-rdkit-compile It is now based on a fork of the Official Postgres Docker Image repository at GitHub just adding

Re: [Rdkit-discuss] Chembience

2018-10-31 Thread Markus Sitzmann
Hello, I have releases Chembience 0.2.6 - it switches Python from 3.6 to 3.7 and updates RDKit to 2018.09.1. Just to mention it, the Docker images of all previous releases are also still available from Dockerhub. https://github.com/chembience/chembience/releases/tag/v0.2.6

Re: [Rdkit-discuss] Chembience

2018-10-24 Thread Markus Sitzmann
Feedback was so far kind words and Twitter likes :-). And looking on my github stats I also see some clones. However, I am happy so far with it - I know it is still a bit heady and I have to improve documentation a lot. And I also want to build some easily distributable open chemoinformatics

Re: [Rdkit-discuss] Chembience

2018-10-24 Thread Markus Sitzmann
Hello, I have released *Chembience 0.2.5*: it updates the Docker images of the Django and the Jupyter notebook app in Chembience + the Postgres extension of the Chembience database image to *RDKit 2018.09* (and it went really smooth :-) )

Re: [Rdkit-discuss] Chembience

2018-08-31 Thread Markus Sitzmann
Hello, I have put together another Chembience release (0.2.3): update of RDKit to version 2018.03.*4, *Postgres to version 10.5, and Django to 2.1 https://github.com/chembience/chembience https://twitter.com/markussitzmann/status/1035629283736264704 Best, Markus On Sun, Jun 10, 2018 at 4:41

Re: [Rdkit-discuss] Chembience

2018-06-10 Thread Markus Sitzmann
Hello, I have just released Chembience 0.2.1: it updates RDKit to version 2018.03.2 and switches Postgres from the 9.x series to version 10.4 https://github.com/chembience/chembience Best, Markus On Mon, May 14, 2018 at 1:49 AM Markus Sitzmann wrote: > Hello, > > I have released Chembience

Re: [Rdkit-discuss] Chembience

2018-05-13 Thread Markus Sitzmann
Hello, I have released Chembience 0.2.0: it includes an update to RDKit 2018.03 and also provides Jupyter as new base App container type. https://github.com/chembience/chembience (so, assuming you have Docker and docker-compose installed on your computer, you are a few, easy commands away from

[Rdkit-discuss] Chembience

2018-04-24 Thread Markus Sitzmann
Hello, since it includes RDKit as one of its major components I am happy to announce the first release of my new open-source project Chembience: A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.