ChemHelper Graphical User Interface

This repository contains the GUI part of the ChemHelper package. For this reason, it is mandatory to also install the chemhelper module when running directly from the source code.

Installation from Pre-Compiled Binaries

The pre-compiled binaries found under the Releases Tab do not need to be installed nor do they require any dependencies. They can simply be started by double-clicking on the executable file.

Note for older Windows versions:

Under certain older releases, the Universal C Runtime (UCRT) may be required if you receive a warning that it was not found. The UCRT is available for download from Microsoft.

Installation from Source

This guide assumes that you have already installed Python 3.6 and that you use Ubuntu or a similar Linux Distribution.

First, clone this repository, its submodules and chemhelper.

mkdir chemhelper
cd chemhelper
git clone git://github.com/not-na/chemhelper-gui.git
cd chemhelper-gui
git submodule update --init --recursive
cd ..
git clone git://github.com/not-na/chem-helper.git

Then, create a virtualenv to house all of the other dependencies:

python3.6 -mvenv chemhelper-py3.6

To finalize the installation, activate the virtualenv and install all of the dependencies:

source chemhelper-py3.6/bin/activate
pip install -r chemhelper-gui/requirements.txt
pip install -r chem-helper/requirements.txt
pip install git+git://github.com/not-na/peng3d.git

Note that peng3d is currently installed from the repository because ChemHelper uses some features not yet released to PyPI.

ChemHelper is now installed, see the next section for instructions on starting the program.

Running from Source

This section assumes that you have successfully completed all of the steps in the above section.

If you closed your terminal after installation, re-activate the virtualenv:

source chemhelper-py3.6/bin/activate

To run the application, execute the following commands:

cd chemhelper-gui
python main.py [optional filename]

Compiling Executables for Linux

If you want to create your own executable to distribute, you can simply use the build_pyinstaller.sh script.

Note that you will need to be "in" the virtualenv and the correct folder before running the script:

source chemhelper-py3.6/bin/activate # Only run this if the virtualenv has not been activated
cd chemhelper-gui # Only run this if you are not in the correct folder already
./build_pyinstaller.sh

The final executable file can be found under chemhelper-gui/dist/ChemHelper.

Compiling Executables for Windows

Coming soon. Some tips for now:

• Use the Virtual Machines provided by Microsoft here: Microsoft Edge Development
• Download Python 3.6 and Git Bash
• Create a shared folder
• Use the copy_for_winbuild.sh script to create a directory to copy to the VM
• Run source build_pyinstaller_win.sh using Git Bash running with Administrator Privileges
• Note: Script does not show output at the start, but is still active. Be patient.