Electroncache
Electroncache
/ pymol_style.py
Created
July 24, 2025 09:41
— forked from kate-fie/pymol_style.py
Create high quality PyMOL visualizations
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| # Originally created by: Rob Paton | |
| # https://gist.github.com/bobbypaton/1cdc4784f3fc8374467bae5eb410edef | |
| # Modified by: Kate Fieseler | |
| # BallnStick: creates a ball and stick representation of an object | |
| # Add_VDW: creates a copy of an object with full-sized, transparent spheres | |
| # Bondi VDW values added below to override default PyMOL settings | |
| from pymol import cmd | |
| from pymol import util |
Electroncache
/ gjf2xyz.py
Created
July 13, 2025 16:40
A very simple python script that converts all the Gaussian input file (.gjf) in the current folder to .xyz file since openbabel do not support that.
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| import os | |
| import re | |
| def convert_gjf_to_xyz(gjf_filepath): | |
| """ | |
| Converts a Gaussian .gjf file to a .xyz file. | |
| Assumes coordinates start immediately after the charge/multiplicity line | |
| and end at the first blank line encountered thereafter. | |
| Args: |