Re: [Rdkit-discuss] RDKit Tools for the IPython Notebook

[Nicholas F. <Nic...@ic...>]

Axel,

This is excellent. I may actually be able to get other people to use my work now I can use a nice interface!

Best,
Nick

Nicholas C. Firth | PhD Student | Cancer Therapeutics
The Institute of Cancer Research | 15 Cotswold Road | Belmont | Sutton | Surrey | SM2 5NG
T 020 8722 4033 | E nic...@ic... | W www.icr.ac.uk | Twitter @ICRnews

________________________________________
From: Axel Pahl [axe...@gm...]
Sent: 02 July 2015 13:31
To: RDKit Discuss
Subject: [Rdkit-discuss] RDKit Tools for the IPython Notebook

Dear fellow RDKitters,

the RDKit community is always so helpful that I wanted share back two functions that I use in the IPython Notebook from which I thought that they could be of use to others, as well.

- show_table:
Display a list of molecules in a table with molecule properties as columns.
When an ID property is given, the table becomes interactive and compounds can be selected.
I know that this can be also done with PandasTools but that might be overkill in some situations. Also the table from Pandas is not interactive to my knowledge.

- jsme:
Display Peter Ertl's Javascript Melecule Editor to enter a molecule directly in the IPython notebook (how cool is that??)

If you are interested, please have a look at the GitHub<https://github.com/apahl/rdkit_ipynb_tools> repo and the example<http://nbviewer.ipython.org/github/apahl/rdkit_ipynb_tools/blob/master/rdkit_ipynb_tools.ipynb> notebook.

Kind regards,
Axel

The Institute of Cancer Research: Royal Cancer Hospital, a charitable Company Limited by Guarantee, Registered in England under Company No. 534147 with its Registered Office at 123 Old Brompton Road, London SW7 3RP.

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