From 71aba07c9b937d1eaf0193637540385b42d7a5aa Mon Sep 17 00:00:00 2001 From: ale94mleon Date: Thu, 25 Aug 2022 23:18:10 +0200 Subject: [PATCH] update for release --- docs/source/CHANGELOG.md | 6 +++++- 1 file changed, 5 insertions(+), 1 deletion(-) diff --git a/docs/source/CHANGELOG.md b/docs/source/CHANGELOG.md index ebb7660..9beeef1 100644 --- a/docs/source/CHANGELOG.md +++ b/docs/source/CHANGELOG.md @@ -7,6 +7,9 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 ## [unreleased] + +## [2.0.0] - 2022.08.25 + ## Added - The functions `duplicate_conformers`, `get_mcs`, `generate_conformers`, `constraintconf` and `constraintconf_cmd` and the class `ProteinLigandClashFilter`. The code was borrowed from [Pat Walters](https://github.com/PatWalters/fragment_expansion/blob/master/rdkit_eval/rd_gen_restricted_confs.py). It is used if constraint docking is needed. @@ -125,7 +128,8 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - Minor code cleaning. - Better code covered during testing -[unreleased]: https://github.com/ale94mleon/MolDrug/compare/1.1.0...HEAD +[unreleased]: https://github.com/ale94mleon/MolDrug/compare/2.0.0...HEAD +[2.0.0]: https://github.com/ale94mleon/MolDrug/compare/1.1.0...2.0.0 [1.1.0]: https://github.com/ale94mleon/MolDrug/compare/1.0.2...1.1.0 [1.0.2]: https://github.com/ale94mleon/MolDrug/compare/1.0.0...1.0.2 [1.0.0]: https://github.com/ale94mleon/MolDrug/compare/0.1.0...1.0.0