From 4d13ff648140fc9aac6f7779a4802021f593fd5c Mon Sep 17 00:00:00 2001 From: Alejandro Martinez Leon Date: Thu, 26 Oct 2023 13:14:58 +0200 Subject: [PATCH] preparing release --- README.rst | 2 +- docs/source/CHANGELOG.md | 10 +++++++--- docs/source/moldrug_dahsboard.rst | 2 +- 3 files changed, 9 insertions(+), 5 deletions(-) diff --git a/README.rst b/README.rst index a6a8c86..bc771d6 100644 --- a/README.rst +++ b/README.rst @@ -36,7 +36,7 @@ It uses a Genetic Algorithm (GA) as a search engine in the chemical space and You can try it out before any installation on `Binder `__. -You can use `MolDrug-Dashboard `__ to process the results. +You can use `MolDrug-Dashboard `__ to process the results. Documentation ------------- diff --git a/docs/source/CHANGELOG.md b/docs/source/CHANGELOG.md index fa35dcf..8ef0613 100644 --- a/docs/source/CHANGELOG.md +++ b/docs/source/CHANGELOG.md @@ -7,6 +7,8 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 ## [unreleased] +## [3.5.0] + ### Fixed - Refactored changes for for meeko-0.5.0. @@ -19,7 +21,8 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 ### Changed - From `csf` to `toml` package configuration. -- Structure of the repo. Now `src/moldrug` +- Structure of the repo. Now `src/moldrug`. +- Improve [MolDrug-Dashboard](https://moldrug-dashboard.streamlit.app/). ## [3.4.0] - 2023.03.10 @@ -28,7 +31,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - Continuation option to the command line. - `moldrug.cli.CommandLineHelper` class to work with the parameters passed through the command line. - `checkpoint` option to `moldrug.utils.GA`. -- [MolDrug-Dashboard](https://ale94mleon-moldrug-streamlitstreamlit-app-nltunu.streamlit.app) add-on. This is not included on the package itself, but could be used online or locally. In the case of locally you must check [Streamlit](https://streamlit.io/), the [requirements.txt](https://github.com/ale94mleon/MolDrug/blob/main/streamlit/requirements.txt) and the [app script](https://github.com/ale94mleon/MolDrug/blob/main/streamlit/streamlit_app.py). +- [MolDrug-Dashboard](https://moldrug-dashboard.streamlit.app/) add-on. This is not included on the package itself, but could be used online or locally. In the case of locally you must check [Streamlit](https://streamlit.io/), the [requirements.txt](https://github.com/ale94mleon/MolDrug/blob/main/streamlit/requirements.txt) and the [app script](https://github.com/ale94mleon/MolDrug/blob/main/streamlit/streamlit_app.py). - `retunr_mol` option to `utils.to_dataframe` ### Changed @@ -329,7 +332,8 @@ 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/3.4.0...HEAD +[unreleased]: https://github.com/ale94mleon/MolDrug/compare/3.5.0...HEAD +[3.5.0]: https://github.com/ale94mleon/MolDrug/compare/3.4.0...3.5.0 [3.4.0]: https://github.com/ale94mleon/MolDrug/compare/3.3.0...3.4.0 [3.3.0]: https://github.com/ale94mleon/MolDrug/compare/3.2.5...3.3.0 [3.2.5]: https://github.com/ale94mleon/MolDrug/compare/3.2.2...3.2.5 diff --git a/docs/source/moldrug_dahsboard.rst b/docs/source/moldrug_dahsboard.rst index 0889161..91de73f 100644 --- a/docs/source/moldrug_dahsboard.rst +++ b/docs/source/moldrug_dahsboard.rst @@ -2,7 +2,7 @@ MolDrug Dashboard ================= |streamlit| |MolDrug| |rdkit| |mols2grid| |ProLIF| |py3Dmol| |stmol| |mdanalysis| |meeko| |numpy| |pandas| |seaborn| -`MolDrug-Dashboard `__ will help you to get a overview +`MolDrug-Dashboard `__ will help you to get a overview of your MolDrug simulation.