Recent Releases of from-smiles-step
from-smiles-step - Bugfix: Add references for RDKit
- Added citations when using RDKit instead of OpenBabel
- Python
Published by seamm 11 months ago
from-smiles-step - Added isomeric SMILES to structure names and ability to discard structures
- Added ability to ignore or discard a structure from e.g. optimization
- Added isomeric SMILES to the possible names for systems and configurations
- Python
Published by seamm about 1 year ago
from-smiles-step - Bugfix: Issue recognizing chemical names
- Fixed an issue where the chemical name was handled as SMILES, causing the code to crash.
- Python
Published by seamm over 1 year ago
from-smiles-step - Bugfix: incorrectly creating configurations
which could lead to empty configurations.
- Python
Published by seamm over 2 years ago
from-smiles-step - 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.
- Python
Published by seamm over 2 years ago
from-smiles-step - 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.
- Python
Published by seamm over 2 years ago
from-smiles-step - Adding support for InChI and InChIKeys
- Python
Published by seamm over 2 years ago
from-smiles-step - Added DOI from Zenodo
No change in functionality but added the newly minted DOI to the self-citation and to the README page.
- Python
Published by seamm over 4 years ago
from-smiles-step - Internal release working on Zenodo DOIs, part 4.
Still debugging Zenodo. No change in functionality.
- Python
Published by seamm over 4 years ago
from-smiles-step - Internal release working on Zenodo DOIs, part 3.
No change in functionality, but still painfully debugging Zenodo.
- Python
Published by seamm over 4 years ago
from-smiles-step - Internal release working on Zenodo DOIs, part 2
Fixed a typo in the JSON file, having found the Zenodo error logs.
- Python
Published by seamm over 4 years ago
from-smiles-step - Internal release working on Zenodo DOIs
No change in functionality, but need to make a release to prime the pump with Zenodo and get a DOI, then make a second release to include the DOI in the self-citation.
- Python
Published by seamm over 4 years ago
from-smiles-step - Improved handling of structures.
This update provides control for where to put the new structure:
- Overwrite the current configuration
- Add a new configuration to the current structure
- Create a new system (and configuration) for the structure.
- Python
Published by seamm over 4 years ago
from-smiles-step - Update for internal change in argument parsing.
- Python
Published by seamm almost 5 years ago
from-smiles-step - Added to the documentation.
Streamlined the documentation, adding a description for the plug-in. Also tidied up the description for PyPI, which is used by the new installer, and added keywords to help with searches.
- Python
Published by paulsaxe about 5 years ago
from-smiles-step - Internal: Corrected issue in CI and release.
- Python
Published by paulsaxe about 5 years ago
from-smiles-step - Updating to work with the new system classes.
- Python
Published by paulsaxe about 5 years ago
from-smiles-step - Internal: moving to GitHb Actions for CI
No change in functionality, but making sure that everything works using GitHub Action for continuous integration (CI) and deployment (CD)
- Python
Published by seamm over 5 years ago
from-smiles-step - Moving to new command-line argument handling
- Python
Published by paulsaxe over 5 years ago
from-smiles-step - Fixed minor bug with the title of the system.
- Python
Published by seamm over 5 years ago
from-smiles-step - First version working with the new system classes
- Python
Published by seamm over 5 years ago
from-smiles-step - Added plotting capabilities.
Consolidating a number of changes, but the noticeable user visible change is the addition of Plotly plots, which are currently used in LAMMPS.
- Python
Published by paulsaxe almost 6 years ago
from-smiles-step - End of 2019
This release contains the fixes for the "Cancel" button problem, wherein clicking Cancel did not update the GUI.
- Python
Published by seamm over 6 years ago
from-smiles-step - Running version with reasonable text output
- Python
Published by seamm over 6 years ago