CDExcelMessenger.py has functions that allow passing data between an Excel file and a Compound Discoverer (CD) results file (updateCDResultsFile() and updateExcelFile()). There is also a function to convert data exported from CD into the TidyData format (tidyData()). CDExcelNotebook.ipynb is a Jupyter Notebook that is designed to make it easy to use the functions in CDExcelMessenger.py
- Download Anaconda from the Anaconda website
- Run Anaconda Prompt
- Run these lines in Anaconda Prompt one line at a time
conda install git
git clone https://github.com/a4000/CDExcelMessenger.git
cd CDExcelMessenger
conda env create -f environment.yml
conda activate CDExcelMessenger- Copy your CD results file and Excel file to the folder of the CDExcelMessenger environment. You can find the path to the environment folder in the Anaconda Prompt window in the format '(CDExcelMessenger) path to environment'
- Then run this line in Anaconda Prompt and choose CDExcelNotebook.ipynb
jupyter notebook- Now that the environment is set up, in the future you just need to run these lines in Anaconda Prompt
cd CDExcelMessenger
conda activate CDExcelMessenger
jupyter notebook