Re: [Rdkit-discuss] Reg:pip not installing rdkit( existing package in pypi)

[Greg L. <gre...@gm...>]

On Thu, Jun 12, 2014 at 12:52 PM, Riccardo Vianello <
ric...@gm...> wrote:

> On Thu, Jun 12, 2014 at 3:55 PM, janardhan swamy <hai...@gm...>
> wrote:
>
>> Hi, i need to install rdkit in heroku cloud to run my app, but i am not
>> able to do it. i tried using pip install rdkit and pip install
>> python-rdkit, but they are not working. can you tell me how to install
>> rdkit in heroku?
>>
>
> As far as I know it is not possible to build and install the rdkit and
> it's python bindings using pip,
>

Riccardo is correct: there's currently no way to build the rdkit using PIP.
I had created the project in pypi with the idea that binaries could be
provided that way too. It's been years since I looked at it, but that
turned out to either be too much trouble or plain impossible. I should at
some point get rid of that project in pypi.

so the other alternatives I could think of reduce to building form sources
> on a different machine and then transferring the binaries with some
> suitable strategy. But depending on what you'd like to do the dependency
> stack can grow fairly big, so I think using conda is likely to be a good
> option (rdkit recipes for conda are available on github
> https://github.com/rdkit/conda-rdkit).
>

I can only reinforce how useful and helpful the conda stuff is. Anaconda
itself is really useful (most everything you'd need to do scientific work
in Python) and Riccardo did a great job on the RDKit integration.

-greg