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.