Discussion:
[Rdkit-discuss] The RDKit and Python3
Greg Landrum
2017-06-17 10:25:25 UTC
Permalink
Dear all,

As many of you are no doubt aware, the Python community plans to
discontinue support for Python 2 in 2020. A growing number of projects in
the Scientific Python stack are making the same transition and have made
that explicit here:
http://www.python3statement.org/

I will be adding the RDKit to this list. The RDKit will switch to support
only Python 3 by 2020. At some point between now and then - likely during
the 2018.09 release cycle - we will create a maintenance branch for Python
2 that will continue to get bug fixes but will no longer have new Python
features added. This branch will be maintained, and we will keep doing
Python 2 builds, until 2020 when official Python 2 support ends.

Additionally, starting during the 2018.03 release cycle we will accept
contributions for new features that are not compatible with Python 2 as
long as those features are implemented in such a way that they don't break
existing Python 2 code (more on this later). This will allow members of the
RDKit community who have made the switch to Python 3 to start making use of
the new features of the language in their RDKit contributions.

If you have not made the switch yet to Python 3: please read the web page I
link to above and take a look at the list of projects that have committed
to transition. The switch from Python 2 to Python 3 isn't always easy, but
it's not getting any easier with time and you have a few years to complete
it. There are a lot of online resources available to help.

Best Regards,
-greg
Dan Wandschneider
2017-06-19 15:39:04 UTC
Permalink
Greg-
Is the RDKit currently compatible with Python3? If not, when do you expect
I could start migrating a code base that depends on the RDKit?

- dan wandschneider

(soon to be "dan *neal*schneider")

Senior Developer
Schr*ö*dinger, Inc
Portland, OR


On Sat, Jun 17, 2017 at 3:25 AM, Greg Landrum <***@gmail.com>
wrote:

> Dear all,
>
> As many of you are no doubt aware, the Python community plans to
> discontinue support for Python 2 in 2020. A growing number of projects in
> the Scientific Python stack are making the same transition and have made
> that explicit here:
> http://www.python3statement.org/
>
> I will be adding the RDKit to this list. The RDKit will switch to support
> only Python 3 by 2020. At some point between now and then - likely during
> the 2018.09 release cycle - we will create a maintenance branch for Python
> 2 that will continue to get bug fixes but will no longer have new Python
> features added. This branch will be maintained, and we will keep doing
> Python 2 builds, until 2020 when official Python 2 support ends.
>
> Additionally, starting during the 2018.03 release cycle we will accept
> contributions for new features that are not compatible with Python 2 as
> long as those features are implemented in such a way that they don't break
> existing Python 2 code (more on this later). This will allow members of the
> RDKit community who have made the switch to Python 3 to start making use of
> the new features of the language in their RDKit contributions.
>
> If you have not made the switch yet to Python 3: please read the web page
> I link to above and take a look at the list of projects that have committed
> to transition. The switch from Python 2 to Python 3 isn't always easy, but
> it's not getting any easier with time and you have a few years to complete
> it. There are a lot of online resources available to help.
>
> Best Regards,
> -greg
>
>
>
> ------------------------------------------------------------
> ------------------
> Check out the vibrant tech community on one of the world's most
> engaging tech sites, Slashdot.org! http://sdm.link/slashdot
> _______________________________________________
> Rdkit-discuss mailing list
> Rdkit-***@lists.sourceforge.net
> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
>
>
Andrew Dalke
2017-06-19 15:57:18 UTC
Permalink
On Jun 19, 2017, at 17:39, Dan Wandschneider <***@schrodinger.com> wrote:
> Greg-
> Is the RDKit currently compatible with Python3? If not, when do you expect I could start migrating a code base that depends on the RDKit?

I'm not Greg, but I can answer that question.

The RDKit has been available for both Python 2 and Python 3 since at least 2015.

http://www.rdkit.org/docs/Overview.html says:
• Python (2.x and 3.x) wrapper generated using Boost.Python

See also a 2015 version of the page at
https://web.archive.org/web/20151118050031/http://www.rdkit.org/docs/Overview.html

Cheers,

Andrew
***@dalkescientific.com
Dan Wandschneider
2017-06-19 16:03:47 UTC
Permalink
Thanks, Andrew. We're planning our Python3 timeline as well, and this is
quite helpful.

- dan wandschneider

(soon to be "dan *neal*schneider")

Senior Developer
Schr*ö*dinger, Inc
Portland, OR


On Mon, Jun 19, 2017 at 8:57 AM, Andrew Dalke <***@dalkescientific.com>
wrote:

> On Jun 19, 2017, at 17:39, Dan Wandschneider <daniel.wandschneider@
> schrodinger.com> wrote:
> > Greg-
> > Is the RDKit currently compatible with Python3? If not, when do you
> expect I could start migrating a code base that depends on the RDKit?
>
> I'm not Greg, but I can answer that question.
>
> The RDKit has been available for both Python 2 and Python 3 since at least
> 2015.
>
> http://www.rdkit.org/docs/Overview.html says:
> • Python (2.x and 3.x) wrapper generated using Boost.Python
>
> See also a 2015 version of the page at
> https://web.archive.org/web/20151118050031/http://www.
> rdkit.org/docs/Overview.html
>
> Cheers,
>
> Andrew
> ***@dalkescientific.com
>
>
>
> ------------------------------------------------------------
> ------------------
> Check out the vibrant tech community on one of the world's most
> engaging tech sites, Slashdot.org! http://sdm.link/slashdot
> _______________________________________________
> Rdkit-discuss mailing list
> Rdkit-***@lists.sourceforge.net
> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
>
Greg Landrum
2017-06-19 16:49:31 UTC
Permalink
Yep, Andrew is exactly right: the RDKit currently supports both Python 3 and Python 2 and has since the 2014.09 release. Riccardo and others invested a fair amount of work in getting us here, but it was effort that was very well spent.

-greg

________________________________
From: Andrew Dalke <***@dalkescientific.com>
Sent: Monday, June 19, 2017 5:57:18 PM
To: RDKit Discuss
Subject: Re: [Rdkit-discuss] The RDKit and Python3

On Jun 19, 2017, at 17:39, Dan Wandschneider <***@schrodinger.com> wrote:
> Greg-
> Is the RDKit currently compatible with Python3? If not, when do you expect I could start migrating a code base that depends on the RDKit?

I'm not Greg, but I can answer that question.

The RDKit has been available for both Python 2 and Python 3 since at least 2015.

http://www.rdkit.org/docs/Overview.html says:
• Python (2.x and 3.x) wrapper generated using Boost.Python

See also a 2015 version of the page at
https://web.archive.org/web/20151118050031/http://www.rdkit.org/docs/Overview.html

Cheers,

Andrew
***@dalkescientific.com
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