Introduction of shape-it

[iwatobipen]

Hi,

Now new version of shape-it works not only OpenBabel but also RDKit and it can call from python as a library.
Thanks for Greg's and Hans's great work!
I think it will be useful information for many chemoinformatitian about this implementation.
So I would like to introduce this activity with some examples. Greg, do you have a plan to make a post about that in your RDKit blog?
Thanks,

Taka

[greglandrum]

I definitely agree that we should blog about it to let people know. I will definitely do a short post, but I want to have conda builds done for at least Mac and Linux first. I’m almost there with those.

i totally think that it makes sense for you to blog about it too, so please do so whenever you want. :-)

[iwatobipen]

It sounds great that you are developing conda package of shape-it.
Sure I would like to write a post after writing some examples which use shape-it.
Thanks.

[greglandrum]

The conda packages for the Mac and Linux are in the rdkit channel:
conda install -c rdkit pyshapeit
I'll do a PR this morning which includes the conda recipe.

[hansdewinter]

Hi all, maybe it would be a good idea to include the original publication on the github page (Pharao was the original name of the code): Taminau, J.; Thijs, G.; De Winter, H. (2008) ‘Pharao: Pharmacophore alignment and optimization’, J. Mol. Graph. Model. 27, 161-169 Regards, Hans

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On 16 Jan 2021, at 15:21, Greg Landrum ***@***.***> wrote: I definitely agree that we should blog about it to let people know. I will definitely do a short post, but I want to have conda builds done for at least Mac and Linux first. I’m almost there with those. i totally think that it makes sense for you to blog about it too, so please do so whenever you want. :-) — You are receiving this because you are subscribed to this thread. Reply to this email directly, view it on GitHub <#5 (comment)>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/AACVO262CSII5R55BMZZG2TS2GOF5ANCNFSM4WFHQZGA>.

[iwatobipen]

Thanks for your suggestion. It's a nice idea!