Some customers are interested in calculating pKa values of molecules using Insight for Excel. This functionality is not directly available in the Insight for Excel client but can be implemented using a Pipeline Pilot protocol that is launched from the Insight Server ribbon in Insight for Excel.

Attached is a protocol package that can be installed on a Pipeline Pilot server having the Insight for Excel package installed.

The package needs to be installed on the Pipeline Pilot Server that you access from the Insight for Excel client. Once installed, when you connect to the server from Insight for Excel, you should see a new folder named pKa Examples on the Insight Server ribbon containing two protocols:

• pI and Molecular pKa from CHEMISTRY
  
• pI and Molecular pKa from SMILES

The protocol calculates the molecular pKa according to the following rules:

• When a molecule has both acidic and basic sites, the isoelectric point (pI) is calculated.
  
• When a molecule has only acidic or only basic sites, the pKa of the most easily ionizable is used as the "molecular_pKa".
  
• Molecules without any ionizable sites do not get any value.

To install the package on the server

1. On the server, copy the attached bioviasupport_pkaexamples.zip file to \apps (this is typically "C:\Program Files\BIOVIA\PPS\apps" on a Windows installation)
2. Unzip the file in this location
3. You should now have a new folder: "\apps\bioviasupport"
4. Open a command prompt window on the server and go to: "\bin"
5. Run the command: pkgutil -i bioviasupport/pkaexamples

Output from a successful installation command:

C:\Program Files\BIOVIA\PPS\bin >pkgutil -i bioviasupport/pkaexamples

++ Package bioviasupport/pkaexamples
        Merging configuration files
        Refreshing security settings
        Registering Protocols
          pI and Molecular pKa from CHEMISTRY
          pI and Molecular pKa from SMILES
        Indexing xml files
        Package installation successful.

To uninstall the package

1. Open a command prompt window and go to: C:\Program Files\BIOVIA\PPS\bin
   
2. Run the command pkgutil -u bioviasupport/pkaexamples
   
3. Delete the folder: C:\Program Files\BIOVIA\PPS\apps\bioviasupport

Output from a successful uninstallation command:

C:\Program Files\BIOVIA\PPS\bin >pkgutil -u bioviasupport/pkaexamples

-- Package bioviasupport/pkaexamples
        Unregistering Components and Protocols
        Dismantling web configuration
        Unmerging configuration files
        Refreshing security settings

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