MMP FEP input preparation
This workflow takes as inputs: a list of PDB structure IDs, corresponding cocrystallized ligand and Matched Molecular Pair smiles. It downloads the biological units, runs the protein-ligand complex preparation and checking. The ligand structures are extracted, the MMP created and the FEP calculation input file generated.
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Extensions
- FeatureKNIME Base Chemistry Types & Nodes
- FeatureKNIME Base nodes
- FeatureKNIME Javasnippet
- FeatureKNIME Math Expression (JEP)
- FeatureKNIME Quick Forms
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