TROPIC

API Documentation

This document provides the information you need to interact with the TROPIC Database programmatically. You can use the REST API directly or our convenient Python client.

Data Models

The API returns data structured according to the following models. The primary model is Reaction, which contains several nested data objects.

Reaction

Field Name	Type	Description
`reaction_id`	string	Unique display ID for the reaction.
`type`	string	Type of reaction (e.g., "ROP", "ROR").
`monomer`	Monomer	The monomer object for the reaction.
`product`	Product	The product object for the reaction.
`parameters`	Parameters	Experimental/computational parameters.
`thermo`	Thermo	Thermodynamic data and results.
`metadata`	Metadata	Reaction references and metadata.

Monomer

Field Name	Type	Description
`monomer_id`	string	Unique display ID for the monomer.
`smiles`	string	SMILES notation of the molecular structure.
`inchi`	string \| null	InChI identifier for the molecule.
`molecular_weight`	float \| null	Molecular weight in g/mol.
`functional_group`	string \| null	Primary functional group.
`iupac_name`	string \| null	IUPAC name of the molecule.
`pubchem_cid`	int \| null	PubChem Compound ID (CID).
`ring_size`	int \| null	Size of the ring in the monomer structure.
`xyz`	string \| null	XYZ coordinates for the molecule.

Product

Field Name	Type	Description
`smiles`	string \| null	BigSMILES notation for the polymer.
`repeating_units`	float \| null	Number of repeating units.
`deg_of_poly`	float \| null	Average number of monomer units.
`dispersity`	float \| null	Molar mass distribution (Đ).
`n_avg_molar_mass`	float \| null	Number-average molar mass.
`m_avg_molar_mass`	float \| null	Mass-average molar mass.

Parameters

Field Name	Type	Description
`is_experimental`	boolean	True for experimental, false for computational.
`temperature`	float \| null	Reaction temperature in Kelvin (K).
`pressure`	float \| null	Reaction pressure (if not standard).
`initiator_smiles`	string \| null	SMILES of the initiator.
`medium`	string \| null	Medium of the reaction (e.g., "bulk", "solvent").
`method`	string \| null	Experimental or computational method used.
`state_summary`	string	Formatted summary of monomer-polymer states.

Thermo

Field Name	Type	Description
`delta_h`	float \| null	Enthalpy of polymerization (kJ/mol).
`delta_s`	float \| null	Entropy of polymerization (J/mol·K).
`delta_g`	float \| null	Free energy of polymerization (kJ/mol).
`ceiling_temperature`	float \| null	Ceiling temperature (K).
`vanthoff`	Vanthoff \| null	Van't Hoff data for the reaction.
`extrapolation`	ComputationalExtrapolation \| null	Computational extrapolation data.

Metadata

Field Name	Type	Description
`year`	int \| null	Year of publication.
`doi`	string \| null	Digital Object Identifier (DOI) for the source.
`formatted_reference`	string \| null	Full formatted reference string.
`comment`	string \| null	Additional comments or notes.

REST API Usage

You can interact with the database by making HTTP requests to the REST API endpoints. The base URL for the API is https://api.polytropic.org.

Querying Reactions

The main endpoint for retrieving data is /reactions. You can filter the results by appending query parameters to the URL. Nested fields are accessed using a double underscore (__).

Example Request:

curl -X 'GET' 'https://api.polytropic.org/reactions?parameters__is_experimental=true&monomer__ring_size__gte=5' -H 'accept: application/json'

Common Filter Parameters:

Parameter	Description
`reaction_id`	Filter by a specific reaction ID.
`type`	Filter by reaction type (e.g., ROP, ROR).
`monomer__ring_size__gte`	Filter by monomer ring size (greater than or equal to).
`monomer__molecular_weight__lte`	Filter by monomer molecular weight (less than or equal to).
`parameters__is_experimental`	Filter by experimental (true) or computational (false) data.
`parameters__method__in`	Filter by one or more methods (e.g., dft, dsc).
`thermo__delta_h__gte`	Filter by enthalpy of polymerization.
`metadata__year__gte`	Filter by publication year.

Python Client

For Python users, we provide a simple client library that handles API requests and data parsing for you.

Installation

pip install tropic-client

Usage Example

from tropic.client import TropicClient

with TropicClient() as client:
    # Find all ROR reactions with a monomer ring size >= 10
    reactions = client.get_reactions(
        type="ROR",
        monomer__ring_size__gte=10
    )

    for reaction in reactions:
        print(reaction.reaction_id, reaction.thermo.delta_h)

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