1.5.0 - OpenFF upgrade and enhancements for alchemistry

This is a micro release of peleffy that contains corrections for alchemistry module. Please, refer to the releasehistory.rst to get more information.

1.4.5 - Corrections for alchemistry and new charge calculator

This is a micro release of peleffy that contains corrections for alchemistry module. Please, refer to the releasehistory.rst to get more information.

1.4.4 - Corrections for alchemistry and new charge calculator

This is a micro release of peleffy that contains corrections for alchemistry module. A new charge calculator called Mulliken is also available. Please, refer to the releasehistory.rst to get more information.

1.4.3 - Minor improvements for CLI arguments and ffld_server

This is a micro release of peleffy that contains minor improvements for the CLI interface and the usage of the ffld_server. Please, refer to the releasehistory.rst to get more information.

1.4.2 - Compatibility fixes for latest RDKit and Schrodinger versions

This is a micro release of peleffy that fixes several bugs related with latest versions of RDKit and Schrodinger. Affected modules are rotamer libraries, the runner and parser of the ffld server, and the alchemistry package. It also adds some minor improvements to log handlers. Please, refer to the releasehistory.rst to get more information.

1.4.1 - Bug fixes for heteromolecules extraction

This is a micro release of peleffy that fixes a bug that affected heteromolecules extraction. Please, refer to the releasehistory.rst to get more information.

1.4.0 - Alchemistry and AMBER support

This is a minor release of peleffy that adds a new module to generate alchemical templates. It also adds support for AMBER's implementation in PELE. Please, refer to the releasehistory.rst to get more information.

1.3.4 - OpenFF-2.0 Support

This is a micro release of peleffy that adds support for the new openff-2.0.0. It also solves minor bugs in the OPLS2005 parametrization. Please, refer to the releasehistory.rst to get more information.

1.3.3 - Explicit hydrogens support

This is a micro release of peleffy that includes support for the new OpenFF flag to manage explicit and implicit hydrogen atoms. Please, refer to the releasehistory.rst to get more information.

1.3.2 - Migration and support for openff.toolkit

This is a micro release of peleffy that includes a migration to openff.toolkit to support future releases. Please, refer to the releasehistory.rst to get more information.