Re: [Rdkit-discuss] Coot heading to Fedora

2016-11-18 Thread Paul Emsley 
On 18/11/2016 23:47, Greg Landrum wrote:
> Hopefully you know that there is already a Cairo-based renderer in C++ and are
> modifying/improving that?

Oh. Either I didn't know about that or I'd forgotten about it.  My code was 
well under-way 
before I heard about David's contribution and I haven't kept an eye on it - I 
preferred to 
edit/write my own code than read/understand/edit/improve someone else's ;-/.

> Or does what is there "have so much room for improvement" that it's better to 
> start over?

Only in ignorance.  However, this does encourage me to checkout the latest 
rdkit and do some 
side-by-sides.

The implicit point of my post was to say that if you wanted to install coot on 
your fedora 
box, then the part that most intertwined RDKit was the ligand builder gui.

Paul.


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Re: [Rdkit-discuss] Coot heading to Fedora

2016-11-18 Thread Greg Landrum 
Hopefully you know that there is already a Cairo-based renderer in C++ and are 
modifying/improving that?
Or does what is there "have so much room for improvement" that it's better to 
start over?
-greg






On Fri, Nov 18, 2016 at 3:05 PM +0100, "Paul Emsley" 
 wrote:










On 18/11/2016 18:35, Gianluca Sforna wrote:
> I just wanted to mention that coot (crystallographic macromolecular
> building toolkit)[1] is the first package (at least, that I know of)
> requiring rdkit as a dependency under review [2] to enter Fedora
> repositories.

I've been cheering you on since 2013 :-)

FWIW, I've been tinkering with a cairo-based rendering of the RDKit's layout 
and hence found 
the slides of John Mayfield's presentation, which Greg mentioned recently, 
fascinating. If 
only it weren't so difficult to meet in person we'd have a lot to discuss.

Paul.


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Re: [Rdkit-discuss] Coot heading to Fedora

2016-11-18 Thread Paul Emsley 
On 18/11/2016 18:35, Gianluca Sforna wrote:
> I just wanted to mention that coot (crystallographic macromolecular
> building toolkit)[1] is the first package (at least, that I know of)
> requiring rdkit as a dependency under review [2] to enter Fedora
> repositories.

I've been cheering you on since 2013 :-)

FWIW, I've been tinkering with a cairo-based rendering of the RDKit's layout 
and hence found 
the slides of John Mayfield's presentation, which Greg mentioned recently, 
fascinating. If 
only it weren't so difficult to meet in person we'd have a lot to discuss.

Paul.


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[Rdkit-discuss] Coot heading to Fedora

2016-11-18 Thread Gianluca Sforna 
I just wanted to mention that coot (crystallographic macromolecular
building toolkit)[1] is the first package (at least, that I know of)
requiring rdkit as a dependency under review [2] to enter Fedora
repositories.

Regards

G.


[1] https://www2.mrc-lmb.cam.ac.uk/personal/pemsley/coot/
[2] https://bugzilla.redhat.com/show_bug.cgi?id=1359402

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Gianluca Sforna

http://plus.google.com/+gianlucasforna - http://twitter.com/giallu
Tinker Garage - http://tinkergarage.it

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