Python Script Node Use-cases

The Python Script nodes are used to extract ring properties, run a Macromodel conformational search with specific parameters, and measure distances between atoms for the conformer generated. It is also illustrated how to use it to run third party tools. [Requires: Macromodel] [Keywords: Python, scripting] Find other applications in the following workflow examples: - In Real world examples, Vendor database preparation, in the descriptor generation metanode: calculate descriptors with Canvas API - In Pharmacophore modeling, Phase screening 1-2: create a cmd script to pass the hypothesis to Maestro - In Metanodes, Run PyMOL, Run Maestro 1:1 and Sitemap - Quantum mechanics - Conformational search and QM optimization 1-2, in the Best conformer and Boltzmann population metanode: measure a dihedral angle


This is a companion discussion topic for the original entry at https://kni.me/w/NYVRe2lYfyDsKyJM