Hi,
I have submitted a pull request at rdkit GSoC2017 branch for merging the
most recent development on 3D visualization of molecules. Your comment on
that for further improvement is highly appreciate.
And please feel free to let me know about the new features. I will
definitely try to include those too.
Pull request link:
https://github.com/rdkit/rdkit/pull/1562
Files at pull request are
1. IPythonConsoleIntegration.py (at folder rdkit/Chem/Draw)
2. LigandExtract.py (at folder rdkit/Chem/ChemUtils)
3. Notebooks (7 notebooks without images - size : 5/6 KB each)
I have added the *notebooks, associated images, and pull request link* at
following link. You may have a look at the images too.
https://github.com/malithakabir/RDKitGSoC2017/tree/master/updateAfterGSoC
Thank you very much for your time. Have a great day!
sincerely,
- malitha
On Wed, Sep 6, 2017 at 2:44 PM, Greg Landrum <greg.land...@gmail.com> wrote:
> The plan here is that this code will eventually be merged onto master so
> that it becomes part of the main RDKit distribution.
>
> I will try to do some more testing so that this can be done before the
> 2017_09 release, but I'm not sure that I will be able to do that. Feedback
> from the rest of the community is very welcome and would help with this
> process.
>
> Best,
> -greg
>
>
> On Fri, Sep 1, 2017 at 5:43 AM, Paul Czodrowski <
> paul.czodrow...@merckgroup.com> wrote:
>
>> Malitha, this is a great piece of work and I highly recommend all
>> RDKitters to have a look at it..
>>
>>
>>
>> Paul
>>
>>
>>
>> *Von:* Malitha Kabir [mailto:malitha12...@gmail.com]
>> *Gesendet:* Donnerstag, 31. August 2017 01:54
>> *An:* rdkit <rdkit-discuss@lists.sourceforge.net>
>> *Betreff:* [Rdkit-discuss] News on 3D molecule visualization in RDKit
>> (project: RDKit - 3Dmol.js integration)
>>
>>
>>
>> Dear all,
>>
>>
>>
>> I am about to share news on 3D molecule visualization in RDKit.
>>
>>
>>
>> This summer I have worked as Google Summer Of Codes (GSoC) participant
>> under supervision of Paul Czodrowski and Greg Landrum. The codes were
>> reviewed several times by Peter Gedeck and finally merged by Brian Kelley
>> at rdkit:GSoC2017 branch.
>>
>>
>>
>> I would like to request you to check whether those can come in use and
>> drop your feedback for the improvement. I will keep working on it's
>> improvement throughout the coming month also. Kindly feel free to visit the
>> following link for work details: https://github.com/malithakabi
>> r/RDKitGSoC2017
>>
>>
>>
>> In future, I will request information in mailing list whenever I face in
>> trouble in codes rdkit code related issues. I wish, you will gladly helping
>> me providing information and directions. Many thanks in advance for that.
>>
>>
>>
>> I am extremely sorry of being unresponsive in mailing list due to the
>> lack of my knowledge/ability to answer those. I am trying my best to be
>> responsive in mailing list to provide community support.
>>
>>
>>
>> On a personal note I would like to express my sincere gratitude to my
>> mentors (paul and greg) and reviewer (peter) for their time and guidance
>> throughout the summer 2017. And warm thanks to Brian for merging the codes.
>>
>>
>>
>> Thank you very much for your time. Have a great day!
>>
>>
>>
>> Sincerely,
>>
>> - malitha
>>
>>
>>
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