Ready-to-use workflow templates and examples for common computational chemistry and bioinformatics tasks. Learn by example and adapt these for your research.
Comprehensive workflows for different scientific domains with step-by-step guidance.
Example workflows for molecular docking
Complete molecular docking workflow with AutoDock Vina
Analyze protein-ligand interactions with ProLIF fingerprinting
Example workflows for molecular dynamics
Complete MD workflow using CHARMM-GUI prepared systems
Example workflows for data processing & visualization
Create various plot types from data
Merge multiple dataframes with different join types
Filter dataframe rows based on conditions
Select specific columns from dataframe
Remove duplicate rows from dataframe
Sort dataframe by specific columns
Slice rows from dataframe with start and end indices
Example workflows for molecular visualization
Draw 2D molecular structures from various file formats
Interactive 3D molecular visualization with NGL.js
Fetch and visualize protein structures from RCSB PDB
Example workflows for admet & drug properties
Predict ADMET properties using ADMETLAB 3.0
Toxicity assessment with ProTox-III
Drug-likeness and molecular properties from Molsoft
Example workflows for molecular processing
Energy minimization using RDKit force fields
Structure optimization with OpenBabel
Generate 3D conformers using RDKit ETKDG
Example workflows for data sources
Search and download compounds from PubChem
Extract natural product data from KNApSAcK database
Make the most of these example workflows for your research.
Begin with beginner examples and gradually work up to more complex workflows.
Modify parameters, add new nodes, or combine elements from different examples.
Check the node reference for detailed information about each component.
Use these examples as starting points for your research projects.