RDKit for Excel

A simple Excel add-in that gives access to RDKit functions. OK - we now have more cowbell.

Prerequisites when using standard Python 2.7

• Python 2.7 from python.org
• Pywin32 (win32com)
  • pip install pypiwin32
• Microsoft visual C 9.0 for python 2.7
  • Get VCForPython27.msi from https://www.microsoft.com/en-us/download/details.aspx?id=44266
• RDKit binaries from SourceForge
• pip install numpy
• pip install Pillow .
• Register RDKit binaries - set PYTHONPATH and PATH environment variables.
• Ensure that you have the needed MSVC runtime libs for RDKit.
• Add "C:\Python27\Lib\site-packages\pywin32_system32" to PATH so "pythoncomloader27.dll" can be loaded by Excel.

Prerequisites when using Conda (Python 2.7 version)

Assuming that you have Miniconda2 4.3.11 or later installed.

• Install RDKit

  • conda install -c rdkit rdkit

• Install Microsoft visual C 9.0 for python 2.7

  • Get VCForPython27.msi from https://www.microsoft.com/en-us/download/details.aspx?id=44266

To compile and register add-in

Open command prompt as administrator.

Setup VC variables (your actual path to vcvarsall.bat will be different) and register add-in:

"C:\Users\esben\AppData\Local\Programs\Common\Microsoft\Visual C++ for Python\9.0\vcvarsall.bat"
python rdkitXL_server.py

Expected output:

C:\Apps\rdkit4excel>python rdkitXL_server.py
Compiling C:\Apps\rdkit4excel\RDKitXL.idl
Microsoft (R) 32b/64b MIDL Compiler Version 7.00.0555
Copyright (c) Microsoft Corporation. All rights reserved.
Processing C:\Apps\rdkit4excel\RDKitXL.idl
RDKitXL.idl
[...]
Processing C:\Users\jan\AppData\Local\Programs\Common\Microsoft\Visual C++ for Python\9.0\WinSDK\Include\ocidl.acfocidl.acf
Registering C:\Apps\rdkit4excel\RDKitXL.tlb
Registered: Python.RDKitXL

C:\Apps\rdkit4excel>

Register add-in in Excel via File -> options -> addins -> manage: Excel add-ins, GO -> Automation -> RDKitXL object. You may get a message box asking "Cannot find add-in 'pythoncomloader27.dll'. Delete from list?". Answer "No" to this.

Troubleshooting

To register server in debug mode, compile/register with

python rdkitXL_server.py --debug

Open PythonWin and open the Tools -> Trace collector debugging tool to watch the messages and print statements

Known BUGS

The IDL generation and compilation will fail if a default parameter contains " (double-quotes) in a string quoted by ' (single-quotes).