Re: [Rdkit-discuss] Getting started with C++

[Greg Landrum]

I agree that it's a great idea, and i would certainly want to have the examples 
as part of the standard build/test suite. Having to manually check to docs 
would be a giant step backwards





On Sat, Sep 24, 2016 at 6:12 PM +0200, "Brian Kelley"  
wrote:










I think this is a fantastic idea.  I'll even contribute and include the 
examples in standard dist as cmake targets  to boot.

This will both help people start projects but also validate the docs.  Nothing 
worse than examples that don't compile :)


Brian Kelley

> On Sep 24, 2016, at 11:51 AM, David Cosgrove  wrote:
> 
> Hi All,
> 
> I'm contemplating starting a chapter in the documentation called 'Getting 
> Started with the RDKit in C++' which would mirror the information given in 
> the Python chapter but with examples in C++ for those of us diehards who like 
> to program in a compiled language.  As I recall, the learning curve was quite 
> steep at the beginning, so I thought it would be helpful to ease others into 
> the real world.
> 
> The purpose of this email was just to check that no one else is working on 
> this already - it would be a shame to duplicate effort.  If so, I will 
> happily pitch in, if not then I'll crack on and if anyone else wants to help, 
> please get in touch.
> 
> Cheers,
> Dave
> 
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Re: [Rdkit-discuss] Getting started with C++

[Brian Kelley]

I think this is a fantastic idea.  I'll even contribute and include the 
examples in standard dist as cmake targets  to boot.

This will both help people start projects but also validate the docs.  Nothing 
worse than examples that don't compile :)


Brian Kelley

> On Sep 24, 2016, at 11:51 AM, David Cosgrove  
> wrote:
> 
> Hi All,
> 
> I'm contemplating starting a chapter in the documentation called 'Getting 
> Started with the RDKit in C++' which would mirror the information given in 
> the Python chapter but with examples in C++ for those of us diehards who like 
> to program in a compiled language.  As I recall, the learning curve was quite 
> steep at the beginning, so I thought it would be helpful to ease others into 
> the real world.
> 
> The purpose of this email was just to check that no one else is working on 
> this already - it would be a shame to duplicate effort.  If so, I will 
> happily pitch in, if not then I'll crack on and if anyone else wants to help, 
> please get in touch.
> 
> Cheers,
> Dave
> 
> --
> ___
> Rdkit-discuss mailing list
> Rdkit-discuss@lists.sourceforge.net
> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss

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[Rdkit-discuss] Getting started with C++

[David Cosgrove]

Hi All,

I'm contemplating starting a chapter in the documentation called 'Getting
Started with the RDKit in C++' which would mirror the information given in
the Python chapter but with examples in C++ for those of us diehards who
like to program in a compiled language.  As I recall, the learning curve
was quite steep at the beginning, so I thought it would be helpful to ease
others into the real world.

The purpose of this email was just to check that no one else is working on
this already - it would be a shame to duplicate effort.  If so, I will
happily pitch in, if not then I'll crack on and if anyone else wants to
help, please get in touch.

Cheers,
Dave
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Re: [Rdkit-discuss] getting started in C++

[Rafal Roszak]

On Mon, 9 May 2016 15:03:51 +0200
Greg Landrum  wrote:

> Though it would be nice to have better documentation for getting started
> with the RDKit in C++, that would be even more time consuming than creating
> the Python docs. It's unlikely to happen unless someone either sponsors the
> development or volunteers to do it themselves.

I understand that writing documentation is time consuming and not very funny. 
For one person it is a lot of job, but for the community it may be a piece of 
cake, so in my humble opinion, it will great to have wiki-like page where we 
(the community) will be able to contribute to documentation.

Rafal

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Re: [Rdkit-discuss] getting started in C++

[Rocco Moretti]

On Mon, May 9, 2016 at 6:20 AM, Rafal Roszak  wrote:

>
> Is there any how-to, tutorial or other such documentation for RDKit in C++?
>

In my experience, a decent way to approach RDKit on the C++ level is to
figure out how to do what you want on the Python level, and then transfer
that to the C++ calls. Most of the Python objects/functions are just
wrappers around the C++ level calls, so a simple case change (and some
searching for the appropriate header) is often all that's needed. Sometimes
the conversion is more complex, but in those cases the code to do the
Python functionality is typically in utility functions in the Wrap/
directories, and is normally straightforward to follow/copy.

Regards,
-Rocco
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Re: [Rdkit-discuss] getting started in C++

[Greg Landrum]

Dear Rafal,

On Mon, May 9, 2016 at 1:20 PM, Rafal Roszak  wrote:

>
> Is there any how-to, tutorial or other such documentation for RDKit in C++?
> For Python there is very nice
> http://www.rdkit.org/docs/GettingStartedInPython.html intoduction. Is
> there anything similar for C++ API? The only similar resource I found is
> Code/Demos/RDKit/ in source code which is not as useful as 'Getting Started
> in Python'.
>

there isn't anything equivalent available for C++. The best thing available
at the moment is the small example in Code/Demos/RDKit and the more
comprehensive and detailed (but not documented or constructed to be learned
from) C++ tests.

Though it would be nice to have better documentation for getting started
with the RDKit in C++, that would be even more time consuming than creating
the Python docs. It's unlikely to happen unless someone either sponsors the
development or volunteers to do it themselves.

Sorry I can't be more directly helpful,
-greg
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[Rdkit-discuss] getting started in C++

[Rafal Roszak]

Hello,

Is there any how-to, tutorial or other such documentation for RDKit in C++?
For Python there is very nice 
http://www.rdkit.org/docs/GettingStartedInPython.html intoduction. Is there 
anything similar for C++ API? The only similar resource I found is 
Code/Demos/RDKit/ in source code which is not as useful as 'Getting Started in 
Python'.

Regards,

Rafal

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