(apologies: this was a reply to the discussion
Re: [Open Babel] Put atoms of target molecule in same order as reference
clicked on the wrong email).
On 07/24/2017 09:59 AM, Stefano Forli wrote:
We've been using this method [1] from an old post in Noel's blog, and it was
quite
successful.
Y
We've been using this method [1] from an old post in Noel's blog, and it was
quite successful.
You might have to massage your structures a bit if they're distorted and bond order
perception gets different results between input and reference, but overall it works pretty
well.
Needless to say,
Not sure, but just so you know, you will need a different wheel for
each version of Python you wish to support.
Since it works for you with a normal build and install, why not just
copy the relevant .so files out of the install and then use them to
create your wheel. That's how I create the wheels
(The previous email was sent accidentally while I was still composing)
Dear Open Babel developers and community,
I'm currently trying to build a pre-compiled Python wheel for Open Babel
2.4.1
that is to be installed on Compute Canada's HPC clusters so that users can
quickly install tested python
Dear Open Babel developers and community,
I'm currently trying to build a Python wheel for Open Babel 2.4.1
$ *module load openbabel python/2.7.13*
$ *module list*
Currently Loaded Modules:
1) nixpkgs/16.09 (S) 5) intel/2016.4(t) 7) openmpi/2.1.1 (m)
2) icc/.2016.4.258 (H)
