HI Lukas,
I haven't done the build yet. I will see if I can manage to do one tomorrow.
These changes have been merged onto the trunk and will definitely be in the
release.
-greg
On Tue, Mar 12, 2019 at 10:42 AM Lukas Pravda wrote:
> Hi Greg,
>
>
>
> I was wondering If you managed to create the Mac build you were talking
> about some time ago. Also I wonder If this functionality is going to be
> part of the next RDKit release?
>
>
>
> Best,
>
> Lukas
>
>
>
> *From: *Greg Landrum
> *Date: *Tuesday, 5 February 2019 at 14:45
> *To: *Lukas Pravda
> *Cc: *RDKIT mailing list
> *Subject: *Re: [Rdkit-discuss] Bond tags in SVGs
>
>
>
> Sure. I don't have my Mac with me, so that'll need to wait until I'm back
> in Basel on the weekend.
>
>
>
> -greg
>
>
>
>
>
>
>
> On Tue, Feb 5, 2019 at 2:39 PM Lukas Pravda wrote:
>
> If it is not too much trouble to ask, please build it for mac os (10.14.3)
> python 3.6.x.
>
>
>
> Thanks!
>
> Lukas
>
>
>
> *From: *Greg Landrum
> *Date: *Tuesday, 5 February 2019 at 13:40
> *To: *Lukas Pravda
> *Cc: *RDKIT mailing list
> *Subject: *Re: [Rdkit-discuss] Bond tags in SVGs
>
>
>
>
>
>
>
> On Tue, Feb 5, 2019 at 12:23 PM Lukas Pravda wrote:
>
>
>
> Thanks for this. It looks excellent!! Is there a way how I can test this?
> Other than cloning and compiling the repository? So far I have been using
> rdkit solely from python and its conda builds, so don’t really know how to
> test it.
>
>
>
> At the moment you would need to get a copy of the repo and build it. I can
> do a build so that it's conda-installable though. Which OS are you using?
>
>
>
> If I understand this correctly, the atom and bond class ids are added only
> after TagAtoms() is called, or are they added at the ‘DrawMolecule()’
> stage?
>
>
>
> Bond classes are added as the bonds are written. Atom classes can only be
> added at the TagAtoms() stage - there's not an object in the SVG for many
> atoms without TagAtoms() being called.
>
>
>
> I can imagine a lot of possible scenarios and use cases with this new
> functionality. However, in order to make the function TagAtoms()
> sufficiently general, a bit more control over the javascript used in the
> events would be needed. As a possible suggestions, I can imagine to pass as
> the third parameter a lambda selector, which would in turn feed the JS
> function with parameters to display names/charges/whatever. Also it would
> be nice to have a mean how to pass dict of key-val properties for both
> atoms and bonds so that you can incorporate related data into the svg.
>
>
>
> Having said that, in my opinion if svgs end up as a part of
> html/javascript application, it is the best to expose this interactivity
> directly from the client, rather than ‘pre-generating’ the behaviour on the
> server. So I’m not sure If it is worth investing time into mimicking this
> functionality in C++/python code, Whoever is in a need of generating
> interactive svgs, can directly consume the svg string and modify it
> according to their needs.
>
>
>
> Yeah, that's more or less what I was thinking. We want to write something
> that can be reasonably easily modified after the fact to produce something
> useful.
>
>
>
>
>
> To sum up, I think it should enough just to tag positions and identifiers
> of atoms/bonds exactly as you do and possibly further extend them with a
> mean how to pass some extra data to all of it. Then users can modify svgs
> whichever way they want, but others might think differently.
>
>
>
> Excellent!
>
>
>
> -greg
>
>
>
>
>
> Best,
>
> Lukas
>
> *From: *Greg Landrum
> *Date: *Sunday, 3 February 2019 at 17:49
> *To: *Lukas Pravda
> *Cc: *RDKIT mailing list
> *Subject: *Re: [Rdkit-discuss] Bond tags in SVGs
>
>
>
> Hi Lukas,
>
>
>
> I had a chance to do a bit of work on this recently and I'd be interested
> to hear your feedback.
>
>
>
> Bonds are now tagged with their bond IDs (using classes) and the
> "TagAtoms()" function now adds clickable transparent circles above each
> atom. These are also tagged with atom IDs using classes. TagAtoms() also
> lets you add callback functions for events associated with the atom
> circles. At the moment these are simply called with the atom id, but
> there's almost certainly a better way to do that. Suggestions are very
> welcome.
>
>
>
> Here's a gist showing what's currently on the branch:
> https://gist.github.com/greglandrum/d23517cb449003252cf09b5bd14d8637
>
>
>
>
>
> On Tue, Dec 4, 2018 at 6:46 PM Lukas Pravda wrote:
>
> Hi Greg,
>
>
>
> that’s what I have been thinking, unlucky. Essentially, I want to color
> the molecule in web-browser with various annotations and make it
> interactive. For that part I’m converting it internally to the d3.js
> internal representation (https://d3js.org/) and connecting it to its
> environment. For most of the parts I’m just fine with the position of atoms
> in svg using the tag property.
>
>
>
> What I wanted to avoid is to replicate rdkit svg drawing code in
> javascript so that I
