From e5d3c7b0e43c57bc60aed6db432af21fe59c2256 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Miguel=20Gonz=C3=A1lez=20Duque?= Date: Wed, 31 Jul 2024 11:00:00 +0200 Subject: [PATCH 1/3] Updates dockstring env --- src/poli/objective_repository/dockstring/environment.yml | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/src/poli/objective_repository/dockstring/environment.yml b/src/poli/objective_repository/dockstring/environment.yml index 5ae9f74e..85314fb2 100644 --- a/src/poli/objective_repository/dockstring/environment.yml +++ b/src/poli/objective_repository/dockstring/environment.yml @@ -3,11 +3,12 @@ channels: - conda-forge - defaults dependencies: - - python=3.9 + - python=3.10 - openbabel - pip - pip: - "git+https://github.com/MachineLearningLifeScience/poli.git@dev" - rdkit - selfies - - dockstring \ No newline at end of file + - dockstring + - pkg-resources \ No newline at end of file From 12fca69cc903556c47f20508d9be6f9692c4273c Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Miguel=20Gonz=C3=A1lez=20Duque?= Date: Wed, 31 Jul 2024 11:02:34 +0200 Subject: [PATCH 2/3] Pins the version of pkg-resources --- src/poli/objective_repository/dockstring/environment.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/poli/objective_repository/dockstring/environment.yml b/src/poli/objective_repository/dockstring/environment.yml index 85314fb2..7527738d 100644 --- a/src/poli/objective_repository/dockstring/environment.yml +++ b/src/poli/objective_repository/dockstring/environment.yml @@ -11,4 +11,4 @@ dependencies: - rdkit - selfies - dockstring - - pkg-resources \ No newline at end of file + - pkg-resources==0.0.0 \ No newline at end of file From 658e828031619c95a3cd4f74f622ca3db209a5f4 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Miguel=20Gonz=C3=A1lez=20Duque?= Date: Wed, 31 Jul 2024 11:05:19 +0200 Subject: [PATCH 3/3] removes pkg-resources --- src/poli/objective_repository/dockstring/environment.yml | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/src/poli/objective_repository/dockstring/environment.yml b/src/poli/objective_repository/dockstring/environment.yml index 7527738d..3abe1caa 100644 --- a/src/poli/objective_repository/dockstring/environment.yml +++ b/src/poli/objective_repository/dockstring/environment.yml @@ -10,5 +10,4 @@ dependencies: - "git+https://github.com/MachineLearningLifeScience/poli.git@dev" - rdkit - selfies - - dockstring - - pkg-resources==0.0.0 \ No newline at end of file + - dockstring \ No newline at end of file