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chem_general

general scripts useful for quantum chemistry programs


find_molecule/

*The main goal of this script is to automatically find a molecule within an xyz file and make two xyz coords: one with the molecule and the other containing everything but the molecule.
*Can be used for the geometries needed to calculate interaction energies, etc.
Example: get xyz of a substrate in an active site.
*REQUIREMENTS: (see requirements.txt) mainly need open babel installed and python 3.