Note that it makes a difference whether you do "conda install -c
conda-forge rdkit" or "conda install conda-forge::rdkit". The latter
will pull in less packages from conda-forge.
I'm on Linux, using a somewhat recent environment which has mostly
default channel packages + rdkit::rdkit + openbabel::openbabel +
schrodinger::pymol. This is what I get:
------------------------------------------------------------------------------
$ conda install conda-forge::rdkit
The following packages will be downloaded:
package | build
---------------------------|-----------------
boost-cpp-1.66.0 | 1 18.8 MB conda-forge
boost-1.66.0 | py36_1 317 KB conda-forge
pycairo-1.15.4 | py36h1b9232e_1 67 KB
rdkit-2018.03.4 | py36ha4bbe77_0 19.4 MB conda-forge
------------------------------------------------------------
Total: 38.5 MB
The following NEW packages will be INSTALLED:
boost: 1.66.0-py36_1 conda-forge
boost-cpp: 1.66.0-1 conda-forge
pycairo: 1.15.4-py36h1b9232e_1
The following packages will be DOWNGRADED:
rdkit: 2018.03.4.0-py36h71b666b_1 rdkit -->
2018.03.4-py36ha4bbe77_0 conda-forge
------------------------------------------------------------------------------
$ conda install -c conda-forge rdkit
The following packages will be downloaded:
package | build
---------------------------|-----------------
ca-certificates-2018.10.15 | ha4d7672_0 135 KB conda-forge
certifi-2018.10.15 | py36_1000 138 KB conda-forge
pycairo-1.17.1 | py36h4d1f301_0 202 KB conda-forge
boost-cpp-1.66.0 | 1 18.8 MB conda-forge
openssl-1.0.2p | h470a237_1 3.1 MB conda-forge
boost-1.66.0 | py36_1 317 KB conda-forge
rdkit-2018.03.4 | py36ha4bbe77_0 19.4 MB conda-forge
------------------------------------------------------------
Total: 42.0 MB
The following NEW packages will be INSTALLED:
boost: 1.66.0-py36_1 conda-forge
boost-cpp: 1.66.0-1 conda-forge
pycairo: 1.17.1-py36h4d1f301_0 conda-forge
The following packages will be UPDATED:
ca-certificates: 2018.03.07-0 -->
2018.10.15-ha4d7672_0 conda-forge
certifi: 2018.10.15-py36_0 -->
2018.10.15-py36_1000 conda-forge
openssl: 1.0.2p-h14c3975_0 -->
1.0.2p-h470a237_1 conda-forge
The following packages will be DOWNGRADED:
rdkit: 2018.03.4.0-py36h71b666b_1 rdkit -->
2018.03.4-py36ha4bbe77_0 conda-forge
------------------------------------------------------------------------------
Cheers,
Thomas
On Thu, Oct 18, 2018 at 4:43 PM Greg Landrum <[email protected]> wrote:
>
>
>
> On Thu, Oct 18, 2018 at 2:21 PM Eric Jonas <[email protected]> wrote:
>>
>> Greg, I'm all for anything that makes the release process on developers
>> easier; my main question is : With conda-forge, how hard is it to install
>> just _one_ package without having everything else (say numpy, pandas, etc)
>> upgraded to the latest conda-forge version? I've had situations in the past
>> where i'm like "oh I'd just like the latest ___" and suddenly everything in
>> my conda env has been upgraded to the bleeding edge.
>
>
> That's a great question, and it's one I don't really know the answer to.
>
> On my PC (I'm on the train, and this is what I have with me), here's what I
> did:
> - create a new conda environment that includes an rdkit-channel RDKit install
> - uninstall the RDKit from that
> - install the RDKit from the conda-forge channel
>
> Here's what ends up getting changed:
>
> ## Package Plan ##
>
> environment location: C:\Users\glandrum\Anaconda3\envs\py36_tmp
>
> added / updated specs:
> - rdkit
>
>
> The following NEW packages will be INSTALLED:
>
> boost: 1.67.0-py36_vc14_0 conda-forge [vc14]
> boost-cpp: 1.67.0-vc14_0 conda-forge [vc14]
> pycairo: 1.16.3-py36_vc14_0 conda-forge [vc14]
> rdkit: 2018.03.4-py36h857267b_1000 conda-forge
>
> The following packages will be UPDATED:
>
> certifi: 2018.10.15-py36_0 -->
> 2018.10.15-py36_1000 conda-forge
> jpeg: 9b-hb83a4c4_2 --> 9b-vc14_2
> conda-forge [vc14]
> tk: 8.6.8-hfa6e2cd_0 --> 8.6.8-vc14_0
> conda-forge [vc14]
>
> The following packages will be DOWNGRADED:
>
> icu: 58.2-ha66f8fd_1 --> 58.2-vc14_0
> conda-forge [vc14]
> libpng: 1.6.35-h2a8f88b_0 --> 1.6.34-vc14_0
> conda-forge [vc14]
> libtiff: 4.0.9-h36446d0_2 --> 4.0.9-vc14_0
> conda-forge [vc14]
> pillow: 5.3.0-py36hdc69c19_0 -->
> 5.2.0-py36h08bbbbd_0
> pixman: 0.34.0-hcef7cb0_3 --> 0.34.0-vc14_2
> conda-forge [vc14]
> vc: 14.1-h0510ff6_4 --> 14-0
> conda-forge
> zlib: 1.2.11-h8395fce_2 --> 1.2.11-vc14_0
> conda-forge [vc14]
>
>
> That's a fair amount of change, but is less than what I thought might happen
> (I was worried about numpy+pandas+... being updated).
> So that's one data point. What's your take?
>
>
> I will try the same thing on my Mac and Linux boxes tomorrow if no one else
> has done it by then.
>
> -greg
>
>
> _______________________________________________
> Rdkit-discuss mailing list
> [email protected]
> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
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