How to run RIDE as a batch job.

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Andrew Orry

Feb 13, 2023, 11:07:23 PM2/13/23
to MolSoft ICM Knowledge Base
 How to run a RIDE batch job i.e., for example how can I search Enamine REAL with multiple compounds as query?

For multiple compound query there are two options:

1) compounds belong to the same query (e.g: aligned).
In this case you can just combine them into single SDF file and pass as an argument to _ride script

2) "independent" multiple compounds can be passed one by one into separate RIDE searches

$ICMHOME/icm64 _ride templ1.mol /path/to/Enamine/*.molt outout1.sdf <other_ride_options>
$ICMHOME/icm64 _ride templ2.mol /path/to/Enamine/*.molt outout2.sdf <other_ride_options>

Note that staring from 393a you can provide multiple molt file as an input. (For example if you DB is split into multiple chunks like REAL)

For KNIME: We have node MolRIDE which is a KNIME interface to _ride script.

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