QpiAI-Pharma documentation
Welcome to QpiAI-Pharma, the next-generation computational chemistry platform specifically designed for computational chemists and drug discovery scientists. Our platform combines the power of quantum mechanics, machine learning, and high-performance computing to accelerate molecular research and drug development.
Getting Started
QpiAI-Pharma provides powerful computational tools for molecular analysis and drug discovery. Whether you’re calculating molecular properties, optimizing geometries, or running molecular dynamics simulations, our platform offers the performance and accuracy you need.
Available Tasks
Computational Chemistry Tasks:
Workflows
Workflows in QpiAI-Pharma provide a robust and flexible framework for automating complex computational chemistry processes. These predefined sequences of tasks enable users to efficiently execute multi-step analyses, ensuring both reproducibility and ease of use.
🔬 Workflow Example
⚙️ Geometry Optimization: Initiated at a lower level of theory to efficiently determine molecular structures with minimal computational cost.
📈 Energy Calculation: Performed at a higher level of theory to obtain accurate energy values using the optimized geometry.
🧠 QpiAI-Pharma: Automates and streamlines multi-stage molecular optimizations, including transition state searches and advanced quantum chemistry tasks.
Beyond the comprehensive suite of predefined workflows, QpiAI-Pharma empowers users to construct custom workflows by chaining together individual tasks. This flexibility extends to:
Parameter Customization: Users can fine-tune the parameters of each task within a workflow.
Execution Order Definition: The sequence of task execution can be precisely defined to meet specific analytical requirements.
Level of Theory Specification: The computational level of theory can be specified independently for different stages of a workflow.
Conditional Logic Integration: Advanced users can incorporate conditional logic to manage diverse scenarios and optimize workflow execution based on intermediate results. This powerful workflow capability in QpiAI-Pharma facilitates sophisticated computational chemistry studies, accelerating research and development efforts.