Advanced Open-Source REST API for Molecular Dynamics AnalysisAdvanced Open-Source REST API for Molecular Dynamics Analysis
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Ari Harrison
pro
• Jan 31
Open-source REST API for molecular dynamics simulations, protein-ligand docking, and conformational analysis.
Features
SMILES to OpenMD Conversion: Convert SMILES strings to OpenMD format files with real 3D optimization
Comprehensive Property Calculation: 32+ molecular descriptors calculated from real 3D coordinates
Multiple Force Fields: Support for AMBER, CHARMM, OPLS, and GROMOS force fields
Real Calculations Only: No mock data - all properties derived from actual 3D structures
Data ScienceMachine Learning EngineeringAI Engineer DockerFastAPIPython
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