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