History

2024.10.31 -- Bugfix: Issue recognizing chemical names

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

2023.11.10 -- Bugfix: New configurations created incorrectly

New configurations made from other systems could remove the atoms in those systems.

2023.11.9.1 -- Removed using structure names when perceiving type

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

2023.11.9 -- Improved structure handling, added from names

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

2023.7.18 -- Added support for InChI and InChIKeys

2021.2.10 (10 February 2021)

Updated the README file to give a better description.
Updated the short description in setup.py to work with the new installer.
Added keywords for better searchability.

2020.2.4 (4 February 2021)

Internal Changes
- Corrected an issue in CI.

2021.2.3 (3 February 2021)

Internal Changes
- Upgraded to be compatible with the improved version of the MolSystem classes for describing the molecular system.

2020.12.4 (4 December 2020)

Internal Changes
- Moved the continuous integration (CI) to GitHub Actions from TravisCI.
- Moved documentation from ReadTheDocs to GitHub Pages and integrated with the rest of the SEAMM documentation.

2020.11.2 (2 November 2020)

Moved to the new command-line argument handling.

2020.9.24.1 (24 September 2020)

Fixed small bug with the title of the system when generated from SMILES.

2020.9.24 (24 September 2020)

Updated to work with the new MolSystem classes describing the molecular system.

0.9 (15 April 2020)

Internal changes for compatibility.

0.7.0 (17 December 2019)

Internal changes cleaning the code.

0.1.0 (20 January 2018)

First release on PyPI.