Re: [Rdkit-discuss] Chembience Postgres RDKit extension

[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)*
chembience/postgres-rdkit:postgres-13.rdkit-2020.09
chembience/postgres-rdkit:postgres-12.rdkit-2020.03
chembience/postgres-rdkit:postgres-11.rdkit-2019.09

Best,
Markus


On Mon, Mar 8, 2021 at 8:49 AM Greg Landrum  wrote:

> 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:
>>
>> 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 the compilation of the RDKit extension
>> module to it. It allows for local compilation of the package, however, I
>> also provide ready-to-pull Docker images at DockerHub of it. Currently
>> available by docker pull are (they all are usable independently of any
>> Chembience setup) :
>>
>> chembience/postgres-rdkit:postgres-13.rdkit-2020.09
>> chembience/postgres-rdkit:postgres-12.rdkit-2020.03
>> chembience/postgres-rdkit:postgres-11.rdkit-2019.09
>>
>> My plan is to keep this project up-to-date if newer versions of RDKit or
>> Postgres are released.
>>
>> I also have updated Chembience  https://github.com/chembience/chembience
>> to version 0.2.18 last week. This is mostly an upgrade to RDKit 2020.09
>> (before it becomes the "old" version) and Postgres 13 and relies already on
>> the project above.
>>
>> Best.
>> Markus
>>
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>>
>
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Re: [Rdkit-discuss] Chembience Postgres RDKit extension

[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:
>
> 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 the compilation of the RDKit extension module to it.
> It allows for local compilation of the package, however, I also provide
> ready-to-pull Docker images at DockerHub of it. Currently available by
> docker pull are (they all are usable independently of any Chembience setup)
> :
>
> chembience/postgres-rdkit:postgres-13.rdkit-2020.09
> chembience/postgres-rdkit:postgres-12.rdkit-2020.03
> chembience/postgres-rdkit:postgres-11.rdkit-2019.09
>
> My plan is to keep this project up-to-date if newer versions of RDKit or
> Postgres are released.
>
> I also have updated Chembience  https://github.com/chembience/chembience
> to version 0.2.18 last week. This is mostly an upgrade to RDKit 2020.09
> (before it becomes the "old" version) and Postgres 13 and relies already on
> the project above.
>
> Best.
> Markus
>
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>
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[Rdkit-discuss] Chembience Postgres RDKit extension

[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 the compilation of the RDKit extension module to it.
It allows for local compilation of the package, however, I also provide
ready-to-pull Docker images at DockerHub of it. Currently available by
docker pull are (they all are usable independently of any Chembience setup)
:

chembience/postgres-rdkit:postgres-13.rdkit-2020.09
chembience/postgres-rdkit:postgres-12.rdkit-2020.03
chembience/postgres-rdkit:postgres-11.rdkit-2019.09

My plan is to keep this project up-to-date if newer versions of RDKit or
Postgres are released.

I also have updated Chembience  https://github.com/chembience/chembience to
version 0.2.18 last week. This is mostly an upgrade to RDKit 2020.09
(before it becomes the "old" version) and Postgres 13 and relies already on
the project above.

Best.
Markus
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Re: [Rdkit-discuss] Chembience

[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

https://twitter.com/markussitzmann/status/105216581521409

Markus







On Tue, Apr 24, 2018 at 10:44 AM Markus Sitzmann 
wrote:

> 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.
>
> https://github.com/chembience/chembience
>
> (unfortunately it is still on RDKit 2017.09_3, I failed releasing it
> before 2018.03 :-) ).
>
> Best,
> Markus
>
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Re: [Rdkit-discuss] Chembience

[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 projects on top of it which I hope creates 
more interest. From my Chemical Identifier Resolver days I know you have to 
patient.

Markus

-
|  Markus Sitzmann
|  markus.sitzm...@gmail.com

> On 24. Oct 2018, at 17:56, Greg Landrum  wrote:
> 
> Glad that update went ok.
> 
> Have you gotten any feedback about this yet?
> 
>> On Wed, 24 Oct 2018 at 14:10, Markus Sitzmann  
>> wrote:
>> 
>> 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 
>> :-) )  
>> 
>> https://twitter.com/markussitzmann/status/1055047319660490753
>> 
>> https://github.com/chembience/chembience/releases  
>> 
>> https://www.chembience.com
>> 
>> Best,
>> Markus
>> 
>>> On Fri, Aug 31, 2018 at 11:20 PM Markus Sitzmann 
>>>  wrote:
>>> 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 PM Markus Sitzmann 
  wrote:
 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 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 your personal Jupyter 
> notebook server with all RDKit 2018.03 goodness readily available).
> 
> Best,
> Markus
> 
> 
>> On Tue, Apr 24, 2018 at 10:44 AM Markus Sitzmann 
>>  wrote:
>> 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. 
>> 
>> https://github.com/chembience/chembience
>> 
>> (unfortunately it is still on RDKit 2017.09_3, I failed releasing it 
>> before 2018.03 :-) ).
>> 
>> Best,
>> Markus
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Re: [Rdkit-discuss] Chembience

[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 :-) )

https://twitter.com/markussitzmann/status/1055047319660490753

https://github.com/chembience/chembience/releases

https://www.chembience.com

Best,
Markus

On Fri, Aug 31, 2018 at 11:20 PM Markus Sitzmann 
wrote:

> 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 PM Markus Sitzmann 
> wrote:
>
>> 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 <
>> markus.sitzm...@gmail.com> wrote:
>>
>>> 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 your personal Jupyter
>>> notebook server with all RDKit 2018.03 goodness readily available).
>>>
>>> Best,
>>> Markus
>>>
>>>
>>> On Tue, Apr 24, 2018 at 10:44 AM Markus Sitzmann <
>>> markus.sitzm...@gmail.com> wrote:
>>>
 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.

 https://github.com/chembience/chembience

 (unfortunately it is still on RDKit 2017.09_3, I failed releasing it
 before 2018.03 :-) ).

 Best,
 Markus

>>>
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Re: [Rdkit-discuss] Chembience

[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 PM Markus Sitzmann 
wrote:

> 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 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 your personal Jupyter
>> notebook server with all RDKit 2018.03 goodness readily available).
>>
>> Best,
>> Markus
>>
>>
>> On Tue, Apr 24, 2018 at 10:44 AM Markus Sitzmann <
>> markus.sitzm...@gmail.com> wrote:
>>
>>> 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.
>>>
>>> https://github.com/chembience/chembience
>>>
>>> (unfortunately it is still on RDKit 2017.09_3, I failed releasing it
>>> before 2018.03 :-) ).
>>>
>>> Best,
>>> Markus
>>>
>>
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Re: [Rdkit-discuss] Chembience

[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 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 your personal Jupyter
> notebook server with all RDKit 2018.03 goodness readily available).
>
> Best,
> Markus
>
>
> On Tue, Apr 24, 2018 at 10:44 AM Markus Sitzmann <
> markus.sitzm...@gmail.com> wrote:
>
>> 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.
>>
>> https://github.com/chembience/chembience
>>
>> (unfortunately it is still on RDKit 2017.09_3, I failed releasing it
>> before 2018.03 :-) ).
>>
>> Best,
>> Markus
>>
>
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Re: [Rdkit-discuss] Chembience

[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 your personal Jupyter
notebook server with all RDKit 2018.03 goodness readily available).

Best,
Markus


On Tue, Apr 24, 2018 at 10:44 AM Markus Sitzmann 
wrote:

> 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.
>
> https://github.com/chembience/chembience
>
> (unfortunately it is still on RDKit 2017.09_3, I failed releasing it
> before 2018.03 :-) ).
>
> Best,
> Markus
>
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[Rdkit-discuss] Chembience

[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.

https://github.com/chembience/chembience

(unfortunately it is still on RDKit 2017.09_3, I failed releasing it before
2018.03 :-) ).

Best,
Markus
--
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