rdkit4excel

Pyxll, RDKit, and Jupyter-Pyxll Integration Guide

Existing Excel add-ons for RDKit typically utilize VBA and Macros. For example rdkit4excel

If you're looking for VBA & Macro's free add-on?. This is for you!

This repository provides a step-by-step guide on how to integrate pyxll, rdkit, and jupyter-pyxll for a seamless Python and Excel experience, especially for cheminformatics tasks.

About Pyxll:

‘PyXLL add-in’ lets you integrate Python into Excel and use Python instead of VBA. Please note that, PyXLL is commercial and you can still access PyXLL for 30 days. Refer PyXLL website for more information.

Table of Contents

• Requirements
• Create a New Anaconda Environment
• Creating Enviorment from YML file
• Configuration
• License : Needs PyXLL Commercial license. Reach out to PyXLL.

Requirements:

Python >=3.10

PyXLL >= 5.1.0

Jupyter >= 1.0.0

rdkit >= 2022.2

notebook >= 6.0.0

PySide2, or PySide6 for Python >= 3.10

Optional

jupyterlab >= 4.0.0

Setting Up the Environment

1. Install Anaconda

If you haven't already, download and install Anaconda for your operating system.

2. Create a New Anaconda Environment

Open the Anaconda prompt or terminal and run the following command:

conda create --name rdkit_env python=3.10

or alternatively you can also create an environment using rdkit_env.yml file

### Step 1:
To set up ‘PyXLL Excel add-in (pip install pyxll) and then use the PyXLL command line tool to install the Excel add-in: 

> pip install pyxll

> pyxll install 

Follow the instructions to complete the installation process.

When the installer asks “Have you already downloaded the PyXLL add-in?”,

> enter “n” and the installer will download everything you need automatically.

If you prefer, you can download the PyXLL add-in from the [download page](https://www.pyxll.com/download.html),

> but please be sure to select the correct Python and Excel options to get the right version of the PyXLL add-in.

To activate the free 30 day trial when the installer asks *“Do you have a PyXLL license key?”*

> enter “n”. This will install PyXLL without a license key, activating the 30 day free trial automatically.

Step 2:
Once you have the PyXLL Excel add-in installed the next step is to install the pyxll-jupyter package. This package provides the glue between PyXLL and Jupyter so that we can use our Jupyter notebooks inside of Excel.

The pyxll-jupyter package is installed using pip:

> pip install pyxll-jupyter
Once both the PyXLL Excel add-in and the PyXLL-Jupyter package are installed start Excel and you will see a new “Jupyter” button in the PyXLL tab.

### 3. Creating Enviorment from YML file

- [Anaconda](https://www.anaconda.com/products/distribution) or [Miniconda](https://docs.conda.io/en/latest/miniconda.html) installed on your system.

- conda env create -f rdkit_env.yml

- conda activate rdkit_env

### 4. Configuration

- The pyxll.cfg configuration file. You can locate this typically in *C:\Users\username\AppData\Local\Programs\PyXLL*

- This is the PyXLL configuration file and you will need to modify this to load your own Python modules

- Right click on pyxll.cfg
                    > locate modules > add 'rdkit_functions'
                    > locate pythonpath > add ./src

Now, download src folder from this repo and paste into your pyxll folder. Now restart excel to see Pyxll example tab

Please reach out to me for any queries.