scripts

independent programs 🧰

Click icons to open program pages…

• Creating energy profile from a simple Excel file.
• Supports macOS, Linux and Microsoft Windows.

• Creating Gaussian input files from output files.
• Supports macOS, Linux and Microsoft Windows.

• Gaussian job monitor.
• Supports macOS and Linux.

• Kinetics analyzer, designed for UNISOKU S&K for Mac.
• Supports macOS.

• Melting temperature calculator.
• Supports macOS.

minor scripts 🛠

Following scripts could be downloaded from GitHub.

• xyz2cml is a Python script for converting .xyz file to .cml file.
• RunGJF is a Bash Shell script for running Gaussian jobs automatically.
• gimicInp is a Python / Bash shell script for generating GIMIC input file.
• pdb2xyz is a Python script for converting .pdb file to .xyz file.
• pdb2gjf is a Python script for creating .gjf file from .pdb file.
• int.Scan is a Python code kit for generating intermolecular rigid scan input files. Source code could be found here.

end of supports ⛔️

• A Python program of input file generator for 2D-ICSS (2D-NICS) calculations.
• Supports macOS, Linux and Microsoft Windows.

• A Python program of extracting magnetic shielding tensors from 2D-ICSS (2D-NICS) calculation outputs.
• Supports macOS, Linux and Microsoft Windows.

• A Python program of input file generator for NICS calculations.
• Supports macOS, Linux and Microsoft Windows.

• A Python program of HOMA value calculator.
• Supports macOS, Linux and Microsoft Windows.

• A Python program of input file generator for 3D-ICSS calculations.
• Supports macOS, Linux and Microsoft Windows.

• A Python program of extracting magnetic shielding tensors from 3D-ICSS calculation outputs.
• Supports macOS, Linux and Microsoft Windows.

• Computational supporting information generator.
• Supports macOS, Linux and Microsoft Windows.

• NMR scaling tool.
• Supports macOS, Linux and Microsoft Windows.