Molecule Class can work with Rdkit's smile

AndyDanian commented 3 months ago

Check molecule.py and 08 jupyter

e-florez commented 3 months ago

@AndyDanian, flake8 is not passing

e-florez commented 3 months ago

I fixed the issue of building docs with sphinx. First, I made a "mock" import of RDKit into docs/source/conf.py

autodoc_mock_imports = ["rdkit"]

Next, I update the module structure from docs/source/amces.rts as:

amcess package
==============

Submodules
----------

amcess.atom
-----------

.. automodule:: amcess.atom
   :members:
   :undoc-members:
   :show-inheritance:

amcess.molecule
---------------

.. automodule:: amcess.molecule
   :members:
   :undoc-members:
   :show-inheritance:

amcess.cluster
-----------------

.. automodule:: amcess.cluster
   :members:
   :undoc-members:
   :show-inheritance:

amcess.electronic\_energy module
--------------------------------

.. automodule:: amcess.electronic_energy
   :members:
   :undoc-members:
   :show-inheritance:

amcess.gaussian\_process module
-------------------------------

.. automodule:: amcess.gaussian_process
   :members:
   :undoc-members:
   :show-inheritance:

amcess.search\_engine module
----------------------------

.. automodule:: amcess.search_engine
   :members:
   :undoc-members:
   :show-inheritance:

Module contents
---------------

.. automodule:: amcess
   :members:
   :undoc-members:
   :show-inheritance:

e-florez / amcess

Molecule Class can work with Rdkit's smile #6