Re: [Rdkit-devel] RDKit Python wrappers

[Greg Landrum]

My two cents:- Brian got the big one: boost allows you to produce pythonic 
bindings and, as long as you're doing them at the same time you are writing the 
original code it's not that big of a deal to write the wrappers by hand.- Back 
when I started this SWIG was a complete disaster in terms of how it handled C++ 
code.- the documentation is, IMO, much better than the SWIG documentation the 
moment you need to do anything that isn't fairly trivial. 
Neither is simple (the task itself is complex), but I still think that boost is 
the right choice for the RDKit





On Thu, Dec 1, 2016 at 7:09 PM +0100, "Brian Kelley"  
wrote:










I expect the technical reason is that the boost wrapping was done well in 
advance of the swig.

Having used both, I think that boost wrappers are far more pythonic, compile 
faster, do docstrings better and finally handle exceptions between c++ and 
Python far better.

The downside is that when you get a compile error, it is several pages long.

While doing the same is possible in swig, it would require a serious rewriting 
that is one whole bunch of "not fun".

Brian Kelley

> On Dec 1, 2016, at 12:39 PM, David Cosgrove  wrote:
> 
> Hi All,
> 
> Having failed miserably to understand boost::python last week when trying to 
> add some new functions, I am wondering if there's a technical reason to 
> prefer it over swig?  Given there are swig wrappings for java and c#, it 
> feels logical to do the python wrapping that way as well. It would remove 
> some complexity from the maintenance, perhaps.  OTOH, if the end result isn't 
> as good, then that wouldn't be worth it, and I'll just have to try harder 
> with boost::python.
> 
> Cheers,
> Dave
> 
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Re: [Rdkit-devel] RDKit Python wrappers

[Greg Landrum]

You can always just ask...






On Thu, Dec 1, 2016 at 9:14 PM +0100, "David Cosgrove" 
 wrote:










Ok, I'm convinced. I assumed there was probably a good reason, but sometimes 
it's worth asking the question just in case. I'm not anti boost, but, as with 
many of their libraries I have looked at, I found the documentation 
impenetrable at first reading. I will persevere. 

Cheers,
Dave

On Thu, 1 Dec 2016 at 20:03, Maciek Wójcikowski  wrote:
One big thing on pros side: boost::python supports serialization natively, and 
SWIG does not.

Pozdrawiam,  |  Best regards,
Maciek Wójcikowski
mac...@wojcikowski.pl


2016-12-01 20:46 GMT+01:00 Gianluca Sforna :
On Thu, Dec 1, 2016 at 7:09 PM, Brian Kelley  wrote:

> Having used both, I think that boost wrappers are far more pythonic, compile 
> faster, do docstrings better and finally handle exceptions between c++ and 
> Python far better.

>

> The downside is that when you get a compile error, it is several pages long.



While we are at this, I stumbled few days ago on this project:



https://github.com/pybind/pybind11



That claims to work mostly like boost::python, just without the boost part.



If we were to try removing the boost dependency, I think it could be useful.


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Re: [Rdkit-devel] RDKit Python wrappers

[David Cosgrove]

Ok, I'm convinced. I assumed there was probably a good reason, but
sometimes it's worth asking the question just in case. I'm not anti boost,
but, as with many of their libraries I have looked at, I found the
documentation impenetrable at first reading. I will persevere.

Cheers,
Dave

On Thu, 1 Dec 2016 at 20:03, Maciek Wójcikowski 
wrote:

> One big thing on pros side: boost::python supports serialization natively,
> and SWIG does not.
>
> 
> Pozdrawiam,  |  Best regards,
> Maciek Wójcikowski
> mac...@wojcikowski.pl
>
> 2016-12-01 20:46 GMT+01:00 Gianluca Sforna :
>
> On Thu, Dec 1, 2016 at 7:09 PM, Brian Kelley  wrote:
> > Having used both, I think that boost wrappers are far more pythonic,
> compile faster, do docstrings better and finally handle exceptions between
> c++ and Python far better.
> >
> > The downside is that when you get a compile error, it is several pages
> long.
>
> While we are at this, I stumbled few days ago on this project:
>
> https://github.com/pybind/pybind11
>
> That claims to work mostly like boost::python, just without the boost part.
>
> If we were to try removing the boost dependency, I think it could be
> useful.
>
>
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Re: [Rdkit-devel] RDKit Python wrappers

[Gianluca Sforna]

On Thu, Dec 1, 2016 at 7:09 PM, Brian Kelley  wrote:
> Having used both, I think that boost wrappers are far more pythonic, compile 
> faster, do docstrings better and finally handle exceptions between c++ and 
> Python far better.
>
> The downside is that when you get a compile error, it is several pages long.

While we are at this, I stumbled few days ago on this project:

https://github.com/pybind/pybind11

That claims to work mostly like boost::python, just without the boost part.

If we were to try removing the boost dependency, I think it could be useful.

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Re: [Rdkit-devel] RDKit Python wrappers

[Brian Kelley]

I expect the technical reason is that the boost wrapping was done well in 
advance of the swig.

Having used both, I think that boost wrappers are far more pythonic, compile 
faster, do docstrings better and finally handle exceptions between c++ and 
Python far better.

The downside is that when you get a compile error, it is several pages long.

While doing the same is possible in swig, it would require a serious rewriting 
that is one whole bunch of "not fun".

Brian Kelley

> On Dec 1, 2016, at 12:39 PM, David Cosgrove  
> wrote:
> 
> Hi All,
> 
> Having failed miserably to understand boost::python last week when trying to 
> add some new functions, I am wondering if there's a technical reason to 
> prefer it over swig?  Given there are swig wrappings for java and c#, it 
> feels logical to do the python wrapping that way as well. It would remove 
> some complexity from the maintenance, perhaps.  OTOH, if the end result isn't 
> as good, then that wouldn't be worth it, and I'll just have to try harder 
> with boost::python.
> 
> Cheers,
> Dave
> 
> --
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> Rdkit-devel@lists.sourceforge.net
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