[Rdkit-discuss] RDKit for Excel - Python3-ready.

2017-09-25 Thread Jan Holst Jensen 

Hi RDKitters,

I was able to use the RDKit Hackathon to work on getting RDKit for Excel 
ready for Python 3. The current version now supports both Python 2 and 3.


The documentation has also been extended so I hope that it is now 
relatively straightforward to get it up and running.


https://github.com/janholstjensen/rdkit4excel 



Cheers
-- Jan Holst Jensen
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Re: [Rdkit-discuss] Drawing options for the new drawing code to change background color

2017-09-25 Thread Greg Landrum 
Correct. This, like a few other things I've pointed out, are still on
master.
The first beta of the 2017.09.1 release is coming this week.

-greg


On Mon, Sep 25, 2017 at 3:24 PM, Michał Nowotka  wrote:

> Hmm, but the latest release (Release_2017_03_3) doesn't have this
> function, right?
>
> Just tried it and got 'MolDrawOptions' object has no attribute
> 'setBackgroundColour' :(
>
> On Sun, Sep 24, 2017 at 10:07 AM, Michał Nowotka  wrote:
> > Great, thanks a lot again :)
> >
> > On Sun, Sep 24, 2017 at 4:33 AM, Greg Landrum 
> wrote:
> >> As I was composing this email there was a voice in the back of my head
> >> saying "you can do that already...", but when I looked through the code
> for
> >> "transparent" I didn't find anything, so I figured it was something on a
> >> branch that just needed to be merged.
> >>
> >> 10 seconds after hitting "Send" (*after* the "undo send" option was
> already
> >> gone in gmail), I remembered that this is the "clearBackground" drawing
> >> option. If you set that option to False, then no background will be
> drawn
> >> (i.e. it will be transparent):
> >>
> >> In [21]: d2d = rdMolDraw2D.MolDraw2DCairo(300,300)
> >>
> >> In [22]: opts = d2d.drawOptions()
> >>
> >> In [23]: opts.clearBackground=False
> >>
> >> In [24]: d2d.DrawMolecule(dm)
> >>
> >> In [25]: d2d.FinishDrawing()
> >>
> >>
> >> Best,
> >> -greg
> >>
> >>
> >> On Sun, Sep 24, 2017 at 5:25 AM, Greg Landrum 
> >> wrote:
> >>>
> >>> Hi Michal,
> >>>
> >>> This is now one of the draw options;
> >>>
> >>> In [3]: d2d = rdMolDraw2D.MolDraw2DSVG(300,300)
> >>>
> >>> In [4]: opts = d2d.drawOptions()
> >>>
> >>> In [6]: opts.setBackgroundColour((1,1,0))
> >>>
> >>>
> >>> You can set the default highlightColour the same way.
> >>>
> >>> There's not currently a "make it transparent" option, but that would
> be a
> >>> nice thing for us to figure out how to do. I will take a look
> >>>
> >>> -greg
> >>>
> >>>
> >>> On Wed, Sep 20, 2017 at 1:08 PM, Michał Nowotka 
> wrote:
> 
>  Hi,
> 
>  In the old drawing code it was possible to pass drawing options to the
>  MolToImage method.
> 
>  Lookng at the C++ signature of the new DrawMolecule
> 
>  DrawMolecule( (MolDraw2D)self, (Mol)mol, (object)highlightAtoms,
>  (object)highlightBonds [, (object)highlightAtomColors=None [,
>  (object)highlightBondColors=None [, (object)highlightAtomRadii=None
> [,
>  (int)confId=-1 [, (str)legend='']) -> None
> 
>  I can see it's possible to change higlight colors but I need to be
>  able to change background color of the png image. I want to to be
>  transparent by default but I should be able to set it to any other
>  solid color, is that possible?
> 
>  Cheers,
>  Michał
> 
> 
>  
> --
>  Check out the vibrant tech community on one of the world's most
>  engaging tech sites, Slashdot.org! http://sdm.link/slashdot
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>  Rdkit-discuss mailing list
>  Rdkit-discuss@lists.sourceforge.net
>  https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
> >>>
> >>>
> >>
>
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Re: [Rdkit-discuss] Drawing options for the new drawing code to change background color

2017-09-25 Thread Greg Landrum 
I normally try to do this, yes.

On Mon, Sep 25, 2017 at 3:27 PM, Michał Nowotka  wrote:

> Perfect, are betas available via conda?
>
> On Mon, Sep 25, 2017 at 2:25 PM, Greg Landrum 
> wrote:
> > Correct. This, like a few other things I've pointed out, are still on
> > master.
> > The first beta of the 2017.09.1 release is coming this week.
> >
> > -greg
> >
> >
> > On Mon, Sep 25, 2017 at 3:24 PM, Michał Nowotka 
> wrote:
> >>
> >> Hmm, but the latest release (Release_2017_03_3) doesn't have this
> >> function, right?
> >>
> >> Just tried it and got 'MolDrawOptions' object has no attribute
> >> 'setBackgroundColour' :(
> >>
> >> On Sun, Sep 24, 2017 at 10:07 AM, Michał Nowotka 
> wrote:
> >> > Great, thanks a lot again :)
> >> >
> >> > On Sun, Sep 24, 2017 at 4:33 AM, Greg Landrum  >
> >> > wrote:
> >> >> As I was composing this email there was a voice in the back of my
> head
> >> >> saying "you can do that already...", but when I looked through the
> code
> >> >> for
> >> >> "transparent" I didn't find anything, so I figured it was something
> on
> >> >> a
> >> >> branch that just needed to be merged.
> >> >>
> >> >> 10 seconds after hitting "Send" (*after* the "undo send" option was
> >> >> already
> >> >> gone in gmail), I remembered that this is the "clearBackground"
> drawing
> >> >> option. If you set that option to False, then no background will be
> >> >> drawn
> >> >> (i.e. it will be transparent):
> >> >>
> >> >> In [21]: d2d = rdMolDraw2D.MolDraw2DCairo(300,300)
> >> >>
> >> >> In [22]: opts = d2d.drawOptions()
> >> >>
> >> >> In [23]: opts.clearBackground=False
> >> >>
> >> >> In [24]: d2d.DrawMolecule(dm)
> >> >>
> >> >> In [25]: d2d.FinishDrawing()
> >> >>
> >> >>
> >> >> Best,
> >> >> -greg
> >> >>
> >> >>
> >> >> On Sun, Sep 24, 2017 at 5:25 AM, Greg Landrum <
> greg.land...@gmail.com>
> >> >> wrote:
> >> >>>
> >> >>> Hi Michal,
> >> >>>
> >> >>> This is now one of the draw options;
> >> >>>
> >> >>> In [3]: d2d = rdMolDraw2D.MolDraw2DSVG(300,300)
> >> >>>
> >> >>> In [4]: opts = d2d.drawOptions()
> >> >>>
> >> >>> In [6]: opts.setBackgroundColour((1,1,0))
> >> >>>
> >> >>>
> >> >>> You can set the default highlightColour the same way.
> >> >>>
> >> >>> There's not currently a "make it transparent" option, but that would
> >> >>> be a
> >> >>> nice thing for us to figure out how to do. I will take a look
> >> >>>
> >> >>> -greg
> >> >>>
> >> >>>
> >> >>> On Wed, Sep 20, 2017 at 1:08 PM, Michał Nowotka 
> >> >>> wrote:
> >> 
> >>  Hi,
> >> 
> >>  In the old drawing code it was possible to pass drawing options to
> >>  the
> >>  MolToImage method.
> >> 
> >>  Lookng at the C++ signature of the new DrawMolecule
> >> 
> >>  DrawMolecule( (MolDraw2D)self, (Mol)mol, (object)highlightAtoms,
> >>  (object)highlightBonds [, (object)highlightAtomColors=None [,
> >>  (object)highlightBondColors=None [, (object)highlightAtomRadii=
> None
> >>  [,
> >>  (int)confId=-1 [, (str)legend='']) -> None
> >> 
> >>  I can see it's possible to change higlight colors but I need to be
> >>  able to change background color of the png image. I want to to be
> >>  transparent by default but I should be able to set it to any other
> >>  solid color, is that possible?
> >> 
> >>  Cheers,
> >>  Michał
> >> 
> >> 
> >> 
> >>  
> --
> >>  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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Re: [Rdkit-discuss] Drawing options for the new drawing code to change background color

2017-09-25 Thread Michał Nowotka 
Hmm, but the latest release (Release_2017_03_3) doesn't have this
function, right?

Just tried it and got 'MolDrawOptions' object has no attribute
'setBackgroundColour' :(

On Sun, Sep 24, 2017 at 10:07 AM, Michał Nowotka  wrote:
> Great, thanks a lot again :)
>
> On Sun, Sep 24, 2017 at 4:33 AM, Greg Landrum  wrote:
>> As I was composing this email there was a voice in the back of my head
>> saying "you can do that already...", but when I looked through the code for
>> "transparent" I didn't find anything, so I figured it was something on a
>> branch that just needed to be merged.
>>
>> 10 seconds after hitting "Send" (*after* the "undo send" option was already
>> gone in gmail), I remembered that this is the "clearBackground" drawing
>> option. If you set that option to False, then no background will be drawn
>> (i.e. it will be transparent):
>>
>> In [21]: d2d = rdMolDraw2D.MolDraw2DCairo(300,300)
>>
>> In [22]: opts = d2d.drawOptions()
>>
>> In [23]: opts.clearBackground=False
>>
>> In [24]: d2d.DrawMolecule(dm)
>>
>> In [25]: d2d.FinishDrawing()
>>
>>
>> Best,
>> -greg
>>
>>
>> On Sun, Sep 24, 2017 at 5:25 AM, Greg Landrum 
>> wrote:
>>>
>>> Hi Michal,
>>>
>>> This is now one of the draw options;
>>>
>>> In [3]: d2d = rdMolDraw2D.MolDraw2DSVG(300,300)
>>>
>>> In [4]: opts = d2d.drawOptions()
>>>
>>> In [6]: opts.setBackgroundColour((1,1,0))
>>>
>>>
>>> You can set the default highlightColour the same way.
>>>
>>> There's not currently a "make it transparent" option, but that would be a
>>> nice thing for us to figure out how to do. I will take a look
>>>
>>> -greg
>>>
>>>
>>> On Wed, Sep 20, 2017 at 1:08 PM, Michał Nowotka  wrote:

 Hi,

 In the old drawing code it was possible to pass drawing options to the
 MolToImage method.

 Lookng at the C++ signature of the new DrawMolecule

 DrawMolecule( (MolDraw2D)self, (Mol)mol, (object)highlightAtoms,
 (object)highlightBonds [, (object)highlightAtomColors=None [,
 (object)highlightBondColors=None [, (object)highlightAtomRadii=None [,
 (int)confId=-1 [, (str)legend='']) -> None

 I can see it's possible to change higlight colors but I need to be
 able to change background color of the png image. I want to to be
 transparent by default but I should be able to set it to any other
 solid color, is that possible?

 Cheers,
 Michał


 --
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 ___
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 https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
>>>
>>>
>>

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