From a4086a67358a8b6b4eb9c42cd1871ff77be68940 Mon Sep 17 00:00:00 2001 From: "weihong.xu" Date: Mon, 15 Jul 2024 10:01:03 +0800 Subject: [PATCH] relax python require --- README.md | 16 ++++++++-------- setup.py | 7 ++++++- 2 files changed, 14 insertions(+), 9 deletions(-) diff --git a/README.md b/README.md index 8400aee..61edce5 100644 --- a/README.md +++ b/README.md @@ -35,15 +35,15 @@ BOSS is compiled for linux using 32 bits libraries so it can not run in windows 1.1 - Set the BOSSdir enviromental variable: - bashrc - + export BOSSdir=PATH_TO_BOSS_DIRECTORY - cshrc - + setenv BOSSdir PATH_TO_BOSS_DIRECTORY **TIP:** add this command line in your ~/.bashrc or ~/.cshrc file. -2 - Download and install conda (anaconda or minicoda): +2 - Download and install conda (anaconda or minicoda): wget https://repo.anaconda.com/archive/Anaconda3-2020.11-Linux-x86_64.sh @@ -51,11 +51,11 @@ or wget https://repo.anaconda.com/miniconda/Miniconda3-latest-Linux-x86_64.sh -3 - Create and activate an enviroment for python3.7 (Everything was tested with 3.7): +3 - Create and activate an enviroment for python3.7 (Everything was tested with 3.7, but it should work with python above 3.7 as well): conda create --name py37 python=3.7 - conda activate py37 + conda activate py37 **Optional TIP:** add this line to your .bashrc/.cshrc,.... 4- Install rdkit and openbabel in py37 enviroment @@ -102,7 +102,7 @@ For alchemical transformations: - CM1A is automatically scaled by 1.14 in neutral molecules. - CM1A-LBCC is just for neutral molecules and it is also scaled by 1.14. - + ## **Examples** Molecule template generation: @@ -135,8 +135,8 @@ For help use the -h flag: Please do not forget to cite the following references: -1. LigParGen web server: an automatic OPLS-AA parameter generator for organic ligands - Leela S. Dodda Israel Cabeza de Vaca Julian Tirado-Rives William L. Jorgensen +1. LigParGen web server: an automatic OPLS-AA parameter generator for organic ligands + Leela S. Dodda Israel Cabeza de Vaca Julian Tirado-Rives William L. Jorgensen Nucleic Acids Research, Volume 45, Issue W1, 3 July 2017, Pages W331–W336 2. 1.14*CM1A-LBCC: Localized Bond-Charge Corrected CM1A Charges for Condensed-Phase Simulations diff --git a/setup.py b/setup.py index ec03045..dbb9698 100644 --- a/setup.py +++ b/setup.py @@ -13,6 +13,11 @@ 'Development Status :: Release', 'License :: MIT License', 'Programming Language :: Python :: 3.7', + 'Programming Language :: Python :: 3.8', + 'Programming Language :: Python :: 3.9', + 'Programming Language :: Python :: 3.10', + 'Programming Language :: Python :: 3.11', + 'Programming Language :: Python :: 3.12', "Operating System :: OS Linux", 'Topic :: Molecular Mechanics :: Force Field parameterization', ], @@ -29,5 +34,5 @@ 'console_scripts': ['ligpargen=ligpargen.ligpargen:main'], }, include_package_data=True, - python_requires='==3.7.*', + python_requires='>=3.7', zip_safe=False)