Getting Started

Getting Started

Welcome to Bioshift! Follow this step-by-step guide to get up and running with computational chemistry and bioinformatics workflows in under an hour.

Before You Begin

Make sure you have everything ready for a smooth Bioshift experience

System Requirements

  • Windows 10/11 (64-bit) - primary platform
  • 8GB RAM minimum (16GB recommended for MD/quantum)
  • 50GB free disk space minimum for data and engines
  • NVIDIA GPU optional (CUDA 11.0+ for Vina GPU acceleration)

Software Dependencies

  • Python 3.8+ with PySide6 Qt framework
  • AutoDock Vina (CPU and GPU versions)
  • GROMACS molecular dynamics suite
  • RDKit and OpenBabel cheminformatics
  • Pandas, NumPy, Scikit-learn for data/ML
  • Plotly for interactive visualizations

Sample Data & Resources

  • Protein structures (PDB format) for docking/MD
  • Small molecules (SDF/MOL format) for testing
  • Example workflows (.bsw files) for each engine
  • Test datasets for machine learning nodes
  • Plugin examples (hello_biosift) for development

Step-by-Step Guide

Follow these steps in order to get started with Bioshift

Step 1: Get License

Contact us to get your Bioshift license

Estimated Time
5 minutes

What you'll learn:

  • Contact us for licensing
  • Receive download link
  • Download installer
  • Install application
Start This Step

Step 2: Quick Start Tutorial

Build your first workflow in 10 minutes

Estimated Time
10 minutes

What you'll learn:

  • Interface overview
  • Create first node
  • Connect nodes
  • Run workflow
Start This Step

Step 3: Interface Overview

Master the Bioshift workspace

Estimated Time
15 minutes

What you'll learn:

  • Canvas navigation
  • Toolbox usage
  • Menu system
  • View controls
Start This Step

Step 4: Example Workflows

Explore pre-built workflow templates

Estimated Time
20 minutes

What you'll learn:

  • Molecular docking
  • Molecular dynamics
  • Quantum chemistry
  • Data analysis
Start This Step