Re: [Rdkit-discuss] Problems with the py3.5 conda package for Windows

[Greg Landrum]

It looks like this is actually due to a problem with the conda boost
builds, not an RDKit problem, but I've replaced the binary anyway.
As of right now, the version of the py-boost library available through the
default conda channel for windows and python 3.5 (py-boost:
1.65.1-py35h6538335_4) does not work. Because this is on the default conda
channel, it is very likely that this is what you will get if you try to
install the RDKit. To avoid the problem, you can install the py-boost build
from the anaconda channel with:
conda install -c anaconda py-boost
If you follow this with:
conda install -c rdkit rdkit
the installation should work.

Best,
-greg


On Fri, Apr 27, 2018 at 10:13 AM Greg Landrum 
wrote:

> Dear all,
>
> There was a problem with the RDKit 2018.03.1 conda package for python 3.5
> on Windows. I've removed that package and will try to get a new one up
> later today.
>
> For those who care: somehow one of the dependencies that was installed
> introduced a boost.python DLL that was looking for python3.6, despite this
> being a python3.5 build. I'm working on tracking down what caused that
> (it's not a problem on linux) and fixing the conda build script.
>
> -greg
>
>
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[Rdkit-discuss] Problems with the py3.5 conda package for Windows

[Greg Landrum]

Dear all,

There was a problem with the RDKit 2018.03.1 conda package for python 3.5
on Windows. I've removed that package and will try to get a new one up
later today.

For those who care: somehow one of the dependencies that was installed
introduced a boost.python DLL that was looking for python3.6, despite this
being a python3.5 build. I'm working on tracking down what caused that
(it's not a problem on linux) and fixing the conda build script.

-greg
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Re: [Rdkit-discuss] RDKIT 2018.3 and MMPDB problem

[Andrew Dalke]

On Apr 27, 2018, at 00:20, Andrew Dalke  wrote:
> It does not appear that the .fragment files also need to be redone, so 
> rebuilding the .mmpdb file is mostly a matter of re-running the index step.

I no longer think that is correct. While indexing will work, the resulting MMP 
database can no longer be used for making predictions.

When you upgrade to RDKit 2018, you'll need to rebuild your mmpdb data sets 
from scratch.

The same will be true any time the RDKit canonicalization algorithm changes.


Andrew
da...@dalkescientific.com



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