This release of `AIMSim` includes significant changes to the distribution and packaging. The requirements for the dependencies have been simplified enormously, which should allow `AIMSim` to be installed in the same virtual environment as a variety of other dependencies.
We recommend creating a new virtual environment and running `pip install aimsim` to try out the latest version today!
Direct support for `mordred` has been changed to optional -- to use it, you must be running Python 3.7 and then use the command `pip install aimsim[mordred]`. We have had significant issues in the past few weeks as `mordred` falls further into disrepair, and we may drop support for it in the coming months.
Other minor bug fixes:
- attempting to search for a fingerprint, but not a similarity measure, no longer raises an exception due to a missing configuration parameter.
- windows measure search logfile generation was fixed
- fixed an integer overflow error in the calculation of the pearson-morgan descriptor on windows platforms
Changelog
* fix issue 244 by himaghna in https://github.com/VlachosGroup/AIMSim/pull/250
* Loosen Dependency Requirements for Python Compatibility by Dropping Mordred by JacksonBurns in https://github.com/VlachosGroup/AIMSim/pull/241
**Full Changelog**: https://github.com/VlachosGroup/AIMSim/compare/v1.1.2...v2.0.1