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‎docs/api.html‎

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<p>### 🧩 Overview of Core Classes
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| Class | Purpose | Key Features |
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| —————– | ———————————————————————– | ———————————————————————————————– |
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| <cite>species</cite> | Represents a chemical species, radical or non-radical | Tracks identity, concentration, radical status, reactive functions, origin and products |
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| <cite>reaction</cite> | Encodes a single chemical reaction with stoichiometry and type | Handles bimolecular/monomolecular logic, canonical fingerprinting, and directionality |
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| <cite>reactionRateDB</cite> | Stores and queries rate constants (<cite>k₀</cite>, <cite>Eₐ</cite>) for known reaction types | Supports fingerprint lookups, priority ranks, redox heuristics, and confidence tagging |
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| <cite>mixture</cite> | Container for species and reactions in a chemical system | Builds product and reaction networks automatically from a few initial species |
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| <cite>mixtureKinetics</cite> | Numerical kinetic solver based on a <cite>mixture</cite> instance | Integrates ODEs, applies temperature &amp; diffusion corrections, and returns time-resolved results |
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| <cite>lumped</cite> | Groups multiple species under a shared name or tag (e.g., LOOH) | Supports species aliases, output simplification, and aggregate quantification |</p>
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+———————+—————————————————————+
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| Class | Purpose |
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+=====================+===============================================================+
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| <cite>species</cite> | Represents chemical species (radicals, peroxides, stable) |
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+———————+—————————————————————+
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| <cite>reaction</cite> | Canonical reaction with fingerprint and type inference |
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+———————+—————————————————————+
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| <cite>reactionRateDB</cite> | Registry of rate constants (k₀, Eₐ) searchable by fingerprint |
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+———————+—————————————————————+
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| <cite>mixture</cite> | Encodes physical/chemical system: species, V, A, T, kO₂, pO₂ |
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+———————+—————————————————————+
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| <cite>mixtureKinetics</cite> | Numerical integrator for the chemical system (<cite>solve_ivp</cite>) |
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+———————+—————————————————————+
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| <cite>lumped</cite> | Group of species for aggregate observables |
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+———————+—————————————————————+
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| <cite>TKO2cycle</cite> | Dynamic temperature and kO₂ definition for advanced scenarios |
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+———————+—————————————————————+</p>
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<p>Author: Olivier Vitrac — <a class="reference external" href="mailto:olivier&#46;vitrac&#37;&#52;&#48;gmail&#46;com">olivier<span>&#46;</span>vitrac<span>&#64;</span>gmail<span>&#46;</span>com</a>
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Revision: 2025-05-13</p>
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<dl class="py class">

‎docs/searchindex.js‎

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‎radigen3/oxidation.py‎

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### 🧩 Overview of Core Classes
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| Class | Purpose | Key Features |
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| ----------------- | ----------------------------------------------------------------------- | ----------------------------------------------------------------------------------------------- |
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| `species` | Represents a chemical species, radical or non-radical | Tracks identity, concentration, radical status, reactive functions, origin and products |
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| `reaction` | Encodes a single chemical reaction with stoichiometry and type | Handles bimolecular/monomolecular logic, canonical fingerprinting, and directionality |
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| `reactionRateDB` | Stores and queries rate constants (`k₀`, `Eₐ`) for known reaction types | Supports fingerprint lookups, priority ranks, redox heuristics, and confidence tagging |
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| `mixture` | Container for species and reactions in a chemical system | Builds product and reaction networks automatically from a few initial species |
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| `mixtureKinetics` | Numerical kinetic solver based on a `mixture` instance | Integrates ODEs, applies temperature & diffusion corrections, and returns time-resolved results |
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| `lumped` | Groups multiple species under a shared name or tag (e.g., LOOH) | Supports species aliases, output simplification, and aggregate quantification |
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+---------------------+---------------------------------------------------------------+
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| Class | Purpose |
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+=====================+===============================================================+
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| `species` | Represents chemical species (radicals, peroxides, stable) |
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+---------------------+---------------------------------------------------------------+
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| `reaction` | Canonical reaction with fingerprint and type inference |
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+---------------------+---------------------------------------------------------------+
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| `reactionRateDB` | Registry of rate constants (k₀, Eₐ) searchable by fingerprint |
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+---------------------+---------------------------------------------------------------+
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| `mixture` | Encodes physical/chemical system: species, V, A, T, kO₂, pO₂ |
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+---------------------+---------------------------------------------------------------+
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| `mixtureKinetics` | Numerical integrator for the chemical system (`solve_ivp`) |
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+---------------------+---------------------------------------------------------------+
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| `lumped` | Group of species for aggregate observables |
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+---------------------+---------------------------------------------------------------+
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| `TKO2cycle` | Dynamic temperature and kO₂ definition for advanced scenarios |
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+---------------------+---------------------------------------------------------------+
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Author: Olivier Vitrac — olivier.vitrac@gmail.com

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