Paramus Version 1.0 Release Notes
Comprehensive overview of agent enhancements, new functions, and improvements from version 0.9 to 1.0.
Documentation Index or back to Homepage
Agent and Function Enhancements
OpenCheminformatics Agent
| Component | Enhancement Type | Description |
|---|---|---|
| Chemfiles Integration | New Tool Suite |
Complete chemfiles library integration with 6 new tools:
- ChemfilesReadFile: Read molecular structures from 25+ formats (XYZ, PDB, SDF, MOL, etc.)
- ChemfilesWriteFile: Write molecular files in 18+ output formats
- ChemfilesAnalyzeStructure: Molecular structure analysis and property calculation
- ChemfilesCalculateDistances: Inter-atomic distance calculations
- ChemfilesConvertFormat: Format conversion between molecular file types
- ChemfilesGetFormats: List all supported file formats
Key capabilities: Trajectory processing, unit cell support, bond management, residue handling
|
| RDKit Tools | Enhanced Functions |
Improved molecular property calculations and functional group analysis:
- Enhanced FuncGroups tool with better SMARTS pattern recognition
- Improved Tanimoto similarity calculations with dual interface support
- Enhanced molecular weight calculations (SMILES2Weight)
- Better error handling and logging across all RDKit tools
|
| Tool Architecture | Version Update | OpenCheminformatics tools package updated to version 2.0.0 with comprehensive chemfiles support |
Literature Agent
| Component | Enhancement Type | Description |
|---|---|---|
| Safety Tools | Enhanced Analysis |
Improved chemical safety assessment tools:
- SimilarityToControl: Enhanced Tanimoto similarity checking vs. controlled chemicals
- SafetySummary: Comprehensive safety data aggregation
- ExplosiveCheck: Improved explosive compound detection
- Enhanced PubChem integration for safety data retrieval
|
| PubChem Tools | API Improvements |
Enhanced PubChem query capabilities:
- PubchemFetchTool: Improved compound data retrieval
- Query2CASTool: Better CAS number resolution
- Smiles2NameTool: Enhanced molecular name lookup
- Better error handling and token management for large datasets
|
Computational Chemistry Agent
| Component | Enhancement Type | Description |
|---|---|---|
| PSI4 Tools | Implemented |
Core computational chemistry capabilities:
- HFEnergy: Hartree-Fock energy calculations for molecular systems
- DFTEnergy: Density functional theory energy computations
Support for molecular coordinate input and energy optimization
|
| Future Tools | Planned | MP2Energy, OptimizedGeometry, VibrationalFrequencies, CCSDEnergy, DipoleMoment, NBOAnalysis, OrbitalVisualization, SAPTEnergy |
Data Agent
| Component | Enhancement Type | Description |
|---|---|---|
| CheminfEDU Tools | Enhanced Integration |
Improved CheminfEDU system integration:
- Enhanced molecule database queries with IUPAC names and SMILES
- Improved lab inventory management with chemical tracking
- Better reaction database access with detailed metadata
- Enhanced experimental protocol retrieval
|
Calculator Agent
| Component | Enhancement Type | Description |
|---|---|---|
| Python REPL | Enhanced Execution |
Improved Python calculation environment:
- Better error handling and execution context management
- Enhanced mathematical computation capabilities
- Improved regression analysis tools
- Better integration with scientific computing libraries
|
Supervisor Agent
| Component | Enhancement Type | Description |
|---|---|---|
| Agent Coordination | Architectural Improvements |
Enhanced multi-agent coordination:
- Improved task routing and execution management
- Better loop iteration control and termination logic
- Enhanced system thoughts handling and context management
- Improved agent list management with dynamic configuration
|
| Enabled Agents | Configuration | ComputationalChemistry, Data, Literature, openCheminformatics agents currently active |
Architecture and Infrastructure
| Component | Improvements |
|---|---|
| Test Infrastructure | Comprehensive reorganization of test files and structure with GUID management improvements |
| Documentation | Major refactoring of project documentation with enhanced agent guides and API references |
| Knowledge Graphs | Updated TTL files for all agents with improved semantic relationships and tool definitions |
| Build System | Enhanced build configurations for Windows and Mac platforms with updated specs |
| Universal UI Bridge | Client-side file tree synchronization and websocket bridge improvements |
Bug Fixes Summary
Version 1.0 includes numerous critical bug fixes addressing system stability and functionality. Key areas of improvement include: resolution of race conditions in edit save functionality, correction of reorder functionality with duplicate save removal, fixing of create answer/question bugs, improvements to modal license windows, enhanced edit button functionality, better Jupyter call robustness, startup file copy fixes, Windows filesystem compatibility improvements with retry logic, and comprehensive GUID system stabilization. These fixes significantly improve system reliability and user experience across all platform deployments.