Requirements:

  - python=3.10.8  - OpenBabel=3.1.1  - numpy=1.23.4  - Cython=3.0.11  - wheel=0.44.0  - Networkx=3.3  - Pymatgen=2024.9.17.1

How to directly use the precomplex generator:

1. Clone the Github repository to your current directory ($PWD):   git clone https://github.com/basf/precomplex_generator.git2. Add the PYTHONPATH to your PYTHONPATH's:   export PYTHONPATH=$PWD/precomplex_generator:$PYTHONPATH   export PYTHONPATH=$PWD/precompiled_fortran_code:$PYTHONPATH3. Add alias for convenience:   export top_dir=$PWD    alias prec_gen='python3 $top_dir/precomplex_generator/precomplex_generator/main.py'

How to install the precomplex generator (.egg):

1. Clone the Github repository to your current directory ($PWD):   git clone https://github.com/basf/precomplex_generator.git   2. For installation, we provide an install.sh script.    Caution: This script will only work, if python and openbabel are already available!   cd precomplex_generator   source install.sh

How to run the precomplex_generator:

You find examples in the EXAMPLES folder.Only the reactant XYZ file(s) as well as the rule.txt file are required.The rule.txt file contains the "reaction rule" in terms of atom-specific bond formations/breakages.The COMMAND file contains the respective command you need.For example:prec_gen mol_name_1 mol_name_2 -r rule.txt