Example Workflows
Ready-to-use workflow templates and examples for common computational chemistry and bioinformatics tasks. Learn by example and adapt these for your research.
Detailed Examples by Category
Comprehensive workflows for different scientific domains with step-by-step guidance.
Molecular Docking
Example workflows for Molecular Docking
Molecular Docking.vsw
Complete molecular docking workflow with AutoDock Vina
Workflow Nodes:
Prolif Protein Ligand Interaction.vsw
Analyze protein-ligand interactions with ProLIF fingerprinting
Workflow Nodes:
Molecular Dynamics
Example workflows for Molecular Dynamics
CHARMM-GUI Molecular Dynamics.vsw
Complete MD workflow using CHARMM-GUI prepared systems
Workflow Nodes:
Data Processing & Visualization
Example workflows for Data Processing & Visualization
General Ploting.vsw
Create various plot types from data
Workflow Nodes:
Dataframe Merge.vsw
Merge multiple dataframes with different join types
Workflow Nodes:
Filter by Row Dataframe.vsw
Filter dataframe rows based on conditions
Workflow Nodes:
Select Column Dataframe.vsw
Select specific columns from dataframe
Workflow Nodes:
Drop Duplicate Dataframe.vsw
Remove duplicate rows from dataframe
Workflow Nodes:
Short by Row Dataframe.vsw
Sort dataframe by specific columns
Workflow Nodes:
Slice Row Dataframe.vsw
Slice rows from dataframe with start and end indices
Workflow Nodes:
Molecular Visualization
Example workflows for Molecular Visualization
2D Molecule Drawing.vsw
Draw 2D molecular structures from various file formats
Workflow Nodes:
3D Molecule Viewer.vsw
Interactive 3D molecular visualization with NGL.js
Workflow Nodes:
RCSB PDB Viewer.vsw
Fetch and visualize protein structures from RCSB PDB
Workflow Nodes:
Molecular Processing
Example workflows for Molecular Processing
Rdkit Minimisation.vsw
Energy minimization using RDKit force fields
Workflow Nodes:
Openbabel Minimisation.vsw
Structure optimization with OpenBabel
Workflow Nodes:
Conformer Generation.vsw
Generate 3D conformers using RDKit ETKDG
Workflow Nodes:
Data Sources
Example workflows for Data Sources
Pubchem Scraper.vsw
Search and download compounds from PubChem
Workflow Nodes:
Tips for Using Examples
Make the most of these example workflows for your research.
Start Small
Begin with beginner examples and gradually work up to more complex workflows.
Customize
Modify parameters, add new nodes, or combine elements from different examples.
Explore Documentation
Check the node reference for detailed information about each component.
Ready to Build Your Own Workflows?
Use these examples as starting points for your research projects.