MEXPLORER added

[RolfSander]

The open-source software MEXPLORER can be used to analyze, reduce, and
visualize complex chemical reaction mechanisms. The mathematics behind
the tool is based on graph theory: chemical species are represented as
vertices, and each reaction is described as a set of edges. MEXPLORER is
a community tool published under the GNU General Public License.

[lmmentel]

Thanks for the submission. I cannot find the source code or documentation, are these available somewhere?

[RolfSander]

Hello, thanks for maintaining awesome-python-chemistry!

A reference to source code and documentation is given in the
publication that I've cited. Specifically, the code of MEXPLORER-1.0.0
is available at zenodo here:

https://doi.org/10.5281/zenodo.8132472

The zenodo archive includes the user manual in the file
manual/mexplorer_manual.pdf.

[lmmentel]

Hi, here are a few concerns and recommendations before getting it merged:

• you're submitting a package for which you are also the author, the preference in awesome lists is for someone else suggests your package instead of suggesting it yourself. Maybe you can get a few people to upvote the PR?
• source is only shared in zenodo, standard would be github, gitlab, or bitbucket where users can report issues and submit suggestions. Would you consider relocating?
• documentation is usually some form of static website (generated with e.g. sphinx, mkdocs, pdoc) hosted openly somewhere like github pages, readthedocs.org etc. Github README.md is also sometimes sufficient.
• python packages tend to be registered on pypi.org. Have you considered registering your pakcage?

Following the suggestions will only make you package more awesome :)

[RolfSander]

Hello,

you're submitting a package for which you are also the author, the
preference in awesome lists is for someone else suggests your package
instead of suggesting it yourself.

I didn't know that self-nominations are discouraged. If you don't want
to add MEXPLORER, that's fine with me.

source is only shared in zenodo, standard would be github, gitlab, or
bitbucket where users can report issues and submit suggestions. Would
you consider relocating?

The MEXPLORER code doesn't have its own repo but it is developed as part
of the larger CAABA/MECCA project here on gitlab:

https://gitlab.com/RolfSander/caaba-mecca/-/tree/develop/caaba/mecca/mexplorer

documentation is usually some form of static website (generated with
e.g. sphinx, mkdocs, pdoc) hosted openly somewhere like github pages,
readthedocs.org etc. Github README.md is also sometimes sufficient.

The documentation is available in the manual/ subdirectory of the gitlab
repo:

https://gitlab.com/RolfSander/caaba-mecca/-/tree/develop/caaba/mecca/mexplorer/manual

python packages tend to be registered on pypi.org. Have you considered
registering your pakcage?

I'd love to do that but unfortunately, MEXPLORER needs the graph-tool
software, which is python code with a C++ backend
(https://graph-tool.skewed.de). Therefore, I don't think that MEXPLORER
can be installed directly from pypi via pip.

[lmmentel]

Thanks for taking the time to respond. I appreciate your comments however I still feel MEXPLORER's user and developer experience is lacking compared to most packages on the list.

I would like the list to be a community asset so if you could find 5 people to upvote the PR I would be more than happy to add MEXPLORER to the list.