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relax python require #23

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16 changes: 8 additions & 8 deletions README.md
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Expand Up @@ -35,27 +35,27 @@ 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

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
Expand Down Expand Up @@ -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:
Expand Down Expand Up @@ -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
7 changes: 6 additions & 1 deletion setup.py
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Expand Up @@ -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',
],
Expand All @@ -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)