How can I switch MolPipe tools to use the ICM-Chemist license instead of the default ICM license?

[Andrew Orry]

Q: How can I switch MolPipe tools to use the ICM-Chemist license instead of the default ICM license?

A:
To configure MolPipe tools to use your ICM-Chemist licenses (you have 4 available), follow these steps:

1. Navigate to the ICM installation directory:

   cd $ICMHOME

2. Create a shell script (e.g., icmchemist) with the following content:

   #!/bin/sh 

            $ICMHOME/icmng64 -chemist "$@"

1. Make the script executable:

   chmod +x icmchemist

2. Test that the script runs correctly:

   $ICMHOME/icmchemist

3. Switch MolPipe tools to use this shell:

   cd $ICMHOME/molpipe 

           sh setshell $ICMHOME/icmchemist

After this setup, all MolPipe tools (e.g., molrdsdf.icm, molfilter.icm, mol2sdf.icm) will use the ICM-Chemist license, allowing up to 4 concurrent pipeline commands.

Example usage:

molrdsdf.icm AllVendors2025_LL_c1000.sdf |  molfilter.icm "MolWeight(mol)<=300" |  mol2sdf.icm > AllVendors2025_LL_c1000_MW300.sdf

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