From a3b7f3d0d14c4c1e641498a3cf25713e86e0387a Mon Sep 17 00:00:00 2001 From: Alejandro Martinez Leon Date: Sun, 14 Jan 2024 19:34:05 +0100 Subject: [PATCH] Fix installation mode --- .github/workflows/tests.yml | 4 ++-- docs/source/CHANGELOG.md | 2 +- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/.github/workflows/tests.yml b/.github/workflows/tests.yml index 0148824..9549d45 100644 --- a/.github/workflows/tests.yml +++ b/.github/workflows/tests.yml @@ -51,11 +51,11 @@ jobs: - name: Get AutoDock-Vina run: | python tests/get_vina.py - - name: Install pip dependencies and moldrug on test mode + - name: Install pip dependencies and moldrug on dev mode run: | python -m pip install --upgrade pip python -m pip install flake8 - python -m pip install -e .[test] + python -m pip install -e .[dev] python -m pip install pytest-cov - name: Lint with flake8 run: | diff --git a/docs/source/CHANGELOG.md b/docs/source/CHANGELOG.md index 50af822..bae899c 100644 --- a/docs/source/CHANGELOG.md +++ b/docs/source/CHANGELOG.md @@ -9,7 +9,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 ## [3.7.0] - 2024.01.14 -## Fixed +### Fixed - Calculate SA_score with the molecule without explicit hydrogens. Based on: [https://github.com/rdkit/rdkit/discussions/7047](https://github.com/rdkit/rdkit/discussions/7047)