Bugfix: Issue recognizing chemical names

• Fixed an issue where the chemical name was handled as SMILES, causing the code to crash.

Bugfix: incorrectly creating configurations

which could lead to empty configurations.

Removed using structure names when perceiving type

Using structure names is too dangerous to use by perceiving if text is a name or SMILES and there is no easy test for valid SMILES. So changed to only using names if the user specifies names.

Improved structure handling, getting structure from name

• Switched to standard structure handling, which adds more options
• Added getting structures from Pubchem using the chemical name.

Adding support for InChI and InChIKeys

Merge pull request #20 from molssi-seamm/dev

Added support for InChI and InChIKeys

Updated for Python 3.8 and 3.9.

2021.10.13

Fixed format error and added new CHE grant number.

Added DOI from Zenodo

No change in functionality but added the newly minted DOI to the self-citation and to the README page.

Internal release working on Zenodo DOIs, part 4.

Still debugging Zenodo. No change in functionality.

Internal release working on Zenodo DOIs, part 3.

No change in functionality, but still painfully debugging Zenodo.

Internal release working on Zenodo DOIs, part 2

Fixed a typo in the JSON file, having found the Zenodo error logs.