pyphyschemtools

📚 Docs and Theory

  • Cheminformatics
    • 2D representation of organic and inorganic compounds
      • Principle
      • Molecular Descriptors Reference
        • Physico-chemical Properties (Lipinski & Veber Criteria)
        • Topological & Structural Indices
      • Practical examples
        • A. Basic use
        • B. Comprehensive Electronic View: Lewis structure
        • C. Fetching a SMILES from its PubChem CID
        • D. Mastering Complex Geometry
        • E. Calculation of descriptors
        • F. Store descriptors in a dataframe
        • G. Display the smiles of a dataframe on a grid, with legends
  • Structural Chemistry - Chemistry in 3 dimensions
  • Chemical Kinetics
    • Kinetic Order of Reaction Determination, KORD
      • 1. Principle
        • 1.1 Experimental Measurements (\(G_\mathrm{EXP}\))
        • 1.2 Theoretical Model (\(G_\mathrm{THEO}\))
        • 1.3 Optimization (RMSD)
        • 1.4 Input
      • 2. Theoretical Model
        • 2.1 Reactant Expression \(a(t)\)
        • 2.2 Product Expression \(B(t)\)
        • 2.3 Global Expression \(G_\mathrm{THEO}(t)\)
  • Nanochemistry
  • Organic Chemsitry
  • Periodic Table
  • Spectroscopy
    • QuantitativeAnalysis Class Documentation
      • Initialization & Data Ingestion
      • Method Fitting & Diagnostics
      • Advanced Visualization
      • Sample Quantification
      • Summary of Methods
    • Simulation of VUV spectra by TDDFT calculations (SpectrumSimulator)
      • Principle
        • Pre-requisite: the Jablonski energy diagram
        • Vertical transitions
      • From Quantum Chemistry to UV-Vis Spectra
        • The Nature of TDDFT Results
        • Basic equations
      • Practical examples
        • A. Data Input Format
        • B. Basic TD-DFT Simulation
        • C. Comparative Absorbance Analysis
  • Fundamental Units
    • Quick Start
      • Initialization
      • Smart Arithmetic
        • Basic operations
        • Arithmetic Rules
      • Discovering Supported Units of each class
      • CODATA Traceability & Metadata
      • Universal Prefix Support
      • Accessing Numerical Data
      • Batch Processing (Vectorization)
    • Energy
      • Mathematical relationships
      • Spectroscopic & Molar Conversions
      • Supported units
    • Pressure
      • Standard & Industrial Units
      • Supported Units
      • Common Conversions
    • Length
      • From Atomic to Macroscopic Scales
      • Supported Units
      • Common Conversions
    • Area
      • Surface and Interface Dimensions
      • Supported Units
      • Common Conversions
    • Volume
      • Three-Dimensional Capacity
      • Supported Units
      • Common Conversions
    • Mass
      • From Subatomic to Industrial Scales
      • Supported Units
      • Common Conversions
    • Molar Mass
      • The Stoichiometric Bridge
      • Supported Units
      • Common Conversions
    • Density
      • Mass per Volume Relationships
      • Supported Units
      • Common Conversions
    • Temperature
      • Absolute and Relative Scales
      • Supported Units
      • Common Conversions
  • Miscellaneous tools
    • Branded QR Code Generation

🐍 Python Environment Management

  • Python environmennt management
    • Key Features
    • Usage
    • Configuration: Setting up PIP_MGMT_FOLDER
      • 🐧 Linux & 🍎 macOS (Zsh/Bash)
      • 🪟 Windows (PowerShell / CMD)

🚀 Interactive Examples

  • Examples (Google Colab)

⚛️ Quantum Chemistry Corner

  • Quantum Chemistry Corner
    • 🚀 Brief introduction, dependencies and examples
    • ⚛️ Tools for VASP
      • 📖 Citation
      • ✅ VASPcv (bash & python)
      • ✅ cpVASP (bash)
      • ✅ RestartVASP (bash)
      • ✅ cleanVASPf (bash & python)
      • ✅ ManipCell (fortran binary)
      • ✅ sel4vibVASP (fortran binary)
      • ✅ vibVASP (fortran binary)
      • ✅ ThermoWithVASP (fortran binary)
      • ✅ selectLOBSTER (fortran binary)
      • ✅ hVASP (bash)
    • ⚛️ Tools for Gaussian
      • ✅ GParser (bash)
      • ✅ cpG (bash)
      • ✅ GScan_Analyzis (python)
    • 🤝 How to contribute?
      • 📋 Technical Requirements
      • 📖 Documentation Requirements
      • 🚀 Integration Procedure
      • 💡 Why the “Wrapper” approach?

🛠️ API Reference (Technical)

  • pyphyschemtools
    • pyphyschemtools package
      • get_ppct_data()
      • pyphyschemtools.Chem3D module
        • XYZData
        • molView
      • pyphyschemtools.ML module
        • categorizeY_2ohe()
        • y2c()
      • pyphyschemtools.PeriodicTable module
        • TableauPeriodique
      • pyphyschemtools.aithermo module
        • aiThermo
      • pyphyschemtools.cheminformatics module
        • easy_rdkit
      • pyphyschemtools.core module
        • centerTitle()
        • centertxt()
        • crop_images()
        • get_qc_examples()
        • save_data()
        • save_fig()
        • smart_trim()
      • pyphyschemtools.kinetics module
        • KORD
      • pyphyschemtools.nano module
        • get_coordination_numbers()
        • view_coordination()
      • pyphyschemtools.spectro module
        • QuantitativeAnalysis
        • SpectrumSimulator
      • pyphyschemtools.survey module
        • SurveyApp
      • pyphyschemtools.sympyUtilities module
        • PrintLatexStyleSymPyEquation()
        • e2Lists()
      • pyphyschemtools.units module
        • Area
        • Density
        • Energy
        • Length
        • Mass
        • MolarMass
        • PhysicalQuantity
        • Pressure
        • Temperature
        • Volume
      • pyphyschemtools.misc module
        • QRCodeGenerator
      • pyphyschemtools.tools4AS module
        • ApplySecondeChance()
        • BoiteAMoustachesByMentionEtParcours()
        • BoiteAMoustachesByMentionEtParcoursHue()
        • ComparaisonMoyennesDMCC()
        • CreationDfADMAJGH()
        • Histogrammes()
        • MentionAuModule()
        • RenameDfHeader()
        • ReplaceABSByNan()
        • ReplaceNanBy0()
        • ReplaceNanBy0OLD()
        • StackedBarPop()
        • StackedBarPopPO()
        • StatsRéussiteParMentionOuParcours()
        • StatsRéussiteParMentionOuParcoursWithAb()
        • checkNoID_DuplicateID()
        • concat2ApoG()
        • css_styling()
        • dropColumnsByIndex()
        • kdePlotByMentionEtParcours()
        • mentionD()
        • parcours()
        • plotTauxADMasBars()
        • read_excel()
        • verifNotes()
      • pyphyschemtools.visualID_Eng module
        • apply_css_style()
        • bg
        • chrono_show()
        • chrono_start()
        • chrono_stop()
        • color
        • display_md()
        • end()
        • fg
        • hdelay()
        • hdelay_ms()
        • hl
        • init()
pyphyschemtools
  • Overview: module code

All modules for which code is available

  • pyphyschemtools
    • pyphyschemtools.Chem3D
    • pyphyschemtools.ML
    • pyphyschemtools.PeriodicTable
    • pyphyschemtools.aithermo
    • pyphyschemtools.cheminformatics
    • pyphyschemtools.core
    • pyphyschemtools.kinetics
    • pyphyschemtools.misc
    • pyphyschemtools.nano
    • pyphyschemtools.spectro
    • pyphyschemtools.survey
    • pyphyschemtools.sympyUtilities
    • pyphyschemtools.tools4AS
    • pyphyschemtools.units
    • pyphyschemtools.visualID_Eng

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