Maybe try this:
convert the SDF file to SMILES.
$ obabel input.sdf -O output.smi
Then, add the names in the SMILES file with some unix commands (provided
you
have the list of names in the same order than the molecules in your SDF
file,
then convert back to SDF).
Note that this will loose the
Is there a later version than 2.3.1.tar.gz that I can download?
From: Noel O'Boyle
Sent: Thursday, April 16, 2020 1:16 PM
To: Bennion, Brian
Cc: openbabel-discuss@lists.sourceforge.net
Subject: Re: compiling python bindings for obabel 3.0
If you use CMAKE_INSTA
If you use CMAKE_INSTALL_PREFIX=wherever, then the Python bindings will be
installed locally, along with the rest of Open Babel. There is no need for
Conda or pip, etc. Are you saying that this wouldn't work for you for some
reason? To use it, you just need to set a couple of environment variables.
I would love to edit the the subject line but outlook online does not offer
that option that I can find so I am starting a new thread.
The issue we have is that unless I want to have my own personally managed and
updated python installation (not using our LC compute clusters) the current
instal
Hi Brian,
(Note that it's a good idea to edit the subject when replying to a digest.)
Let's get you set up with the Python bindings. Try it again from a clean
build, and report what you find. Note that the 3.0 release requires that
you have Swig and pass -DRUN_SWIG=TRUE (an oversight on our part)
