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Enhance README with new scientific integrations, updated database entries, and improved descriptions across various sections, including bioinformatics, cheminformatics, and machine learning.
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README.md
82
README.md
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## TODO: Future Scientific Capabilities
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## TODO: Future Scientific Capabilities
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### Scientific Integrations
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- **LabArchives** - Electronic lab notebook (ELN) integration for research documentation, protocol management, and collaboration
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- **Dotmatics** - Scientific informatics platform integration for data management, inventory, and workflow automation
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- **Thermo Fisher Connect** - Integration with Thermo Fisher cloud platform for instrument data, LIMS, and analytics workflows
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- **PerkinElmer Signals** - Scientific data management and ELN platform integration
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- **CDD Vault** - Collaborative Drug Discovery platform integration for chemical registration and bioassay data
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- **Geneious** - Molecular biology and NGS analysis software integration
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- **SnapGene** - Molecular cloning and DNA visualization platform integration
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- **GraphPad Prism** - Statistics and graphing software integration for publication-quality analysis
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- **Synthego ICE** - CRISPR editing analysis platform integration
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- **OpenTrons** - Laboratory automation platform integration for liquid handling protocols
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- **TeselaGen** - Synthetic biology design and automation platform integration
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- **Strateos** - Cloud laboratory automation platform integration
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- **Jupyter Hub/Lab** - Multi-user scientific computing environment integration
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- **Weights & Biases** - Experiment tracking and ML model monitoring integration
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- **MLflow** - ML lifecycle management platform integration
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- **DVC (Data Version Control)** - Data and ML model versioning integration
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- **Omero** - Bio-image data management platform integration
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- **Galaxy** - Web-based bioinformatics workflow platform integration
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- **Nextflow/nf-core** - Workflow management system integration for reproducible pipelines
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- **Seven Bridges** - Genomics analysis platform and workspace integration
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- **DNAnexus** - Cloud-based genome sequencing analysis platform integration
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- **BaseSpace** - Illumina genomics data analysis and management platform integration
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### Scientific Databases
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### Scientific Databases
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- **ArrayExpress** - EMBL-EBI gene expression database with functional genomics experiments
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- **BioGRID** - Biological General Repository for Interaction Datasets (protein, genetic, and chemical interactions)
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- **BioGRID** - Biological General Repository for Interaction Datasets (protein, genetic, and chemical interactions)
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- **DAVID** - Database for Annotation, Visualization and Integrated Discovery for functional enrichment analysis
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- **dbSNP** - NCBI's database of single nucleotide polymorphisms and short genetic variations
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- **dbSNP** - NCBI's database of single nucleotide polymorphisms and short genetic variations
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- **GenBank** - NIH genetic sequence database (part of NCBI but with specific access patterns)
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- **InterPro** - Protein sequence analysis and classification with functional annotations
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- **InterPro** - Protein sequence analysis and classification with functional annotations
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- **MetaboLights** - EMBL-EBI metabolomics database with experimental data and metadata
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- **OMIM** - Online Mendelian Inheritance in Man for genetic disorders and genes
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- **OMIM** - Online Mendelian Inheritance in Man for genetic disorders and genes
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- **Pfam** - Protein families database with multiple sequence alignments and HMMs
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- **Pfam** - Protein families database with multiple sequence alignments and HMMs
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- **RefSeq** - NCBI's non-redundant reference sequence database
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- **RefSeq** - NCBI's non-redundant reference sequence database
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- **UCSC Genome Browser** - Genomic data visualization and custom track integration
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- **UCSC Genome Browser** - Genomic data visualization and custom track integration
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- **WikiPathways** - Community-curated biological pathway database
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- **WikiPathways** - Community-curated biological pathway database
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- **MetaboLights** - EMBL-EBI metabolomics database with experimental data and metadata
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### Bioinformatics & Genomics
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### Bioinformatics & Genomics
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- **pybedtools** - Wrapper for BEDTools genome arithmetic operations
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- **pybedtools** - Wrapper for BEDTools genome arithmetic operations
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- **mygene** - Python client for MyGene.Info gene query service
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- **mygene** - Python client for MyGene.Info gene query service
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- **pyensembl** - Python interface to Ensembl reference genome metadata
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- **nglview** - IPython/Jupyter widget for molecular visualization
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- **nglview** - IPython/Jupyter widget for molecular visualization
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- **pyvcf** - Variant Call Format (VCF) file parser
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- **pyfaidx** - Efficient FASTA file indexing and retrieval
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- **pyfaidx** - Efficient FASTA file indexing and retrieval
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- **kipoiseq** - Genomic sequence data loading for ML models
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- **genomepy** - Download and manage genome assemblies
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- **MACS2/3** - Peak calling for ChIP-seq data
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- **MACS2/3** - Peak calling for ChIP-seq data
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### Cheminformatics & Drug Discovery
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### Cheminformatics & Drug Discovery
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- **Open Babel** - Chemical file format conversion and molecular mechanics
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- **Open Babel** - Chemical file format conversion and molecular mechanics
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- **ChemPy** - Chemistry and thermodynamics calculations
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- **Psi4** - Quantum chemistry software for ab initio calculations
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- **Psi4** - Quantum chemistry software for ab initio calculations
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- **pmapper** - Pharmacophore modeling and fingerprinting
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- **ODDT** - Open Drug Discovery Toolkit for structure-based drug design
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- **ProLIF** - Protein-ligand interaction fingerprints
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- **Mordred** - Molecular descriptor calculator (1800+ descriptors)
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- **ProteinMPNN** - Deep learning for protein sequence design
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- **ProteinMPNN** - Deep learning for protein sequence design
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- **ESM** - Evolutionary Scale Modeling for protein language models
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- **ESM (Evolutionary Scale Modeling)** - Protein language models for structure and function prediction
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- **OpenMM** - Molecular dynamics simulation toolkit
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- **OpenMM** - Molecular dynamics simulation toolkit
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### Proteomics & Mass Spectrometry
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### Proteomics & Mass Spectrometry
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- **pyteomics** - Mass spectrometry data analysis
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- **pyteomics** - Mass spectrometry data analysis and peptide/protein identification
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- **MSstats** - Statistical analysis of quantitative proteomics
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### Systems Biology & Networks
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### Systems Biology & Networks
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- **NetworkX** - Complex network analysis and graph algorithms
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- **NetworkX** - Complex network analysis and graph algorithms
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- **igraph** - Fast network analysis library
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- **igraph** - Fast network analysis library with efficient algorithms
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- **PyBioNetFit** - Biological network modeling and fitting
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- **PINT** - Pathway integration analysis
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- **GEMEditor** - Graphical tool for genome-scale metabolic models
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### Structural Biology
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### Structural Biology
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- **MDAnalysis** - Molecular dynamics trajectory analysis
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- **MDAnalysis** - Molecular dynamics trajectory analysis
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- **ProDy** - Protein dynamics and structure analysis
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- **ProDy** - Protein dynamics and structure analysis
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- **PyMOL** - Molecular visualization scripting
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- **PyMOL** - Molecular visualization scripting
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- **Chimera/ChimeraX** - UCSF molecular visualization
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- **FreeSASA** - Solvent accessible surface area calculations
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- **DSSP** - Secondary structure assignment
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### Machine Learning for Science
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### Machine Learning for Science
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- **DGL-LifeSci** - Deep Graph Library for life sciences
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- **DGL-LifeSci** - Deep Graph Library for life sciences
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- **ChemBERTa** - Transformer models for chemistry
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- **ChemBERTa** - Transformer models for chemistry
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- **TorchDrug** - PyTorch library for drug discovery
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- **TorchDrug** - PyTorch library for drug discovery
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- **GraNNField** - Graph neural networks for force fields
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- **SchNet/DimeNet** - Continuous-filter convolutional networks for molecules
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- **SchNet/DimeNet** - Continuous-filter convolutional networks for molecules
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- **MoleculeNet** - Benchmark datasets for molecular machine learning
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- **TorchMD** - Molecular dynamics with PyTorch
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- **jax-md** - Differentiable molecular dynamics in JAX
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### Imaging & Microscopy
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### Imaging & Microscopy
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- **scikit-image** - Image processing algorithms
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- **scikit-image** - Image processing algorithms
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- **CellProfiler** - Cell image analysis
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- **Napari** - Multi-dimensional image viewer
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- **Napari** - Multi-dimensional image viewer
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- **Fiji/ImageJ** - Image processing scripting
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- **CellProfiler** - Cell image analysis
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- **StarDist** - Cell/nucleus detection with deep learning
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- **Cellpose** - Generalist cell segmentation
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- **Cellpose** - Generalist cell segmentation
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- **StarDist** - Cell/nucleus detection with deep learning
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### Phylogenetics & Evolution
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### Phylogenetics & Evolution
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- **DendroPy** - Phylogenetic computing library
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- **DendroPy** - Phylogenetic computing library
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- **PyCogent** - Comparative genomics toolkit
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- **TreeTime** - Phylodynamic analysis and molecular clock inference
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### Metabolomics
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- **PyCytoData** - Cytometry data processing
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- **MS-DIAL** - Data-independent MS/MS deconvolution
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- **XCMS** - LC/MS and GC/MS data processing
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### Climate & Environmental Science
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### Climate & Environmental Science
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- **xarray** - N-dimensional labeled arrays and datasets
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- **xarray** - N-dimensional labeled arrays and datasets for scientific computing
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- **Iris** - Climate and weather data analysis
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- **MetPy** - Meteorological data toolkit
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- **climlab** - Climate modeling and analysis
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### Statistics & Experimental Design
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### Statistics & Experimental Design
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- **statsmodels** - Statistical models and hypothesis testing
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- **pingouin** - Statistical tests with clear output and effect sizes
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- **pingouin** - Statistical tests with clear output
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- **PyDOE2** - Design of experiments
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- **scipy.stats** - Statistical functions and distributions
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- **scipy.stats** - Statistical functions and distributions
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### Data Management & Processing
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### Data Management & Processing
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- **DuckDB** - Analytical SQL database for in-process analytics
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- **Parquet** - Columnar storage format for big data
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- **Parquet** - Columnar storage format for big data
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- **DuckDB** - Analytical SQL database
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- **SQLAlchemy** - SQL toolkit and ORM
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### Visualization
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### Visualization
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- **Plotly** - Interactive graphing library
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- **Plotly** - Interactive graphing library for web-based visualizations
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- **Bokeh** - Interactive visualization for web browsers
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- **Altair** - Declarative statistical visualization
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- **Altair** - Declarative statistical visualization
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- **PyVista** - 3D plotting and mesh analysis
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- **PyVista** - 3D plotting and mesh analysis
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