Re: [Rdkit-discuss] Announce: RDKit for Excel.

[Jan Holst Jensen]

Hi Curt,

The add-in is based on COM automation services, so it is Windows-only to 
the best of my knowledge. We chose to implement it as a COM service 
since the Python code was then extremely simple and very easy to extend.


I don't have access to a Mac so I am having a hard time figuring out if 
MS Office on Mac implements enough of the COM subsystem to support COM 
automation servers. It might be that both Mac and Windows could be 
supported if the add-in was written in C++ as an XLL. My gut feeling is 
that it would then be harder to extend dynamically, but I could be 
wrong. One thing I do know is that it would be more complex to write.


To support both Windows and Mac you can also take the approach that 
xlwings has taken where a DLL is loaded by VBA code and talks to the 
Python code:

https://www.xlwings.org/

We initially tried to base our add-in on xlwings but got into trouble 
sharing Excel worksheets with User Defined Functions. The UDFs in 
xlwings are made available to Excel through VBA auto-generated from the 
Python code. Smart concept, but gets us into trouble using UDFs in 
sheets that are passed around or copied.


Python 3 - yes, we should go there. If the COM support that the add-in 
relies on is available in Python 3 it should be straightforward (famous 
last words :-) ). Hopefully I will have some time to check this out over 
the summer.


Cheers
-- Jan

On 2017-06-19 18:40, Curt Fischer wrote:

This is great!  Thanks Jan.

I haven't tried it yet, but based on the GitHub README it looks like 
this is only for Excel on a Windows box.  Is that right, or can Mac 
versions of Excel also work?  And since it's come up on the mailing 
list recently, is there a plan to expand to/move to Python 3 at any 
point soon?


Curt

On Sun, Jun 18, 2017 at 11:06 AM, Jan Holst Jensen 
> wrote:


Hi RDKitters,

I am happy to announce an open source Excel add-in that gives easy
access to the RDKit Python API. The add-in is BSD-licensed like RDKit.
https://github.com/janholstjensen/rdkit4excel


Screenshot of the add-in running in Excel 2016 (note: molecule
rendering requires additional 3rd party software):


The add-in is easily extendable via pure Python scripting. A new
Excel function is added by adding a function to the CRDKitXL
Python class and annotating the new function's input/output
parameter types through structured comments. For example, adding
an "rdkit_SmilesToMolBlock()" function that has a single "smiles"
string input parameter:

#RDKITXL: in:smiles:str, out:str
def rdkit_SmilesToMolBlock(self, smiles):
# Python function implementation follows here...


Many thanks to Esben Jannik Bjerrum who did the implementation of
this first version.

Cheers
-- Jan Holst Jensen


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Re: [Rdkit-discuss] Announce: RDKit for Excel.

[Curt Fischer]

This is great!  Thanks Jan.

I haven't tried it yet, but based on the GitHub README it looks like this
is only for Excel on a Windows box.  Is that right, or can Mac versions of
Excel also work?  And since it's come up on the mailing list recently, is
there a plan to expand to/move to Python 3 at any point soon?

Curt

On Sun, Jun 18, 2017 at 11:06 AM, Jan Holst Jensen 
wrote:

> Hi RDKitters,
>
> I am happy to announce an open source Excel add-in that gives easy access
> to the RDKit Python API. The add-in is BSD-licensed like RDKit.
> https://github.com/janholstjensen/rdkit4excel
>
> Screenshot of the add-in running in Excel 2016 (note: molecule rendering
> requires additional 3rd party software):
>
>
> The add-in is easily extendable via pure Python scripting. A new Excel
> function is added by adding a function to the CRDKitXL Python class and
> annotating the new function's input/output parameter types through
> structured comments. For example, adding an "rdkit_SmilesToMolBlock()"
> function that has a single "smiles" string input parameter:
>
> #RDKITXL: in:smiles:str, out:str
> def rdkit_SmilesToMolBlock(self, smiles):
> # Python function implementation follows here...
>
>
> Many thanks to Esben Jannik Bjerrum who did the implementation of this
> first version.
>
> Cheers
> -- Jan Holst Jensen
>
> 
> --
> 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-discuss@lists.sourceforge.net
> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
>
>
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[Rdkit-discuss] Announce: RDKit for Excel.

[Jan Holst Jensen]

Hi RDKitters,

I am happy to announce an open source Excel add-in that gives easy 
access to the RDKit Python API. The add-in is BSD-licensed like RDKit.

https://github.com/janholstjensen/rdkit4excel

Screenshot of the add-in running in Excel 2016 (note: molecule rendering 
requires additional 3rd party software):



The add-in is easily extendable via pure Python scripting. A new Excel 
function is added by adding a function to the CRDKitXL Python class and 
annotating the new function's input/output parameter types through 
structured comments. For example, adding an "rdkit_SmilesToMolBlock()" 
function that has a single "smiles" string input parameter:


   #RDKITXL: in:smiles:str, out:str
def rdkit_SmilesToMolBlock(self, smiles):
# Python function implementation follows here...


Many thanks to Esben Jannik Bjerrum who did the implementation of this 
first version.


Cheers
-- Jan Holst Jensen
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