Schema for the Open Reaction Database
Project description
Open Reaction Database: Schema (ord-schema)
This repository contains the schema for the Open Reaction Database initiative; please see the documentation at https://docs.open-reaction-database.org.
This repository does not contain the database itself; that is stored
in ord-data. Rather, ord-schema
is
designed to store the database schema and tools for creating, validating, and submitting data to the database.
Installation
$ pip install ord-schema
Examples
The examples/
directory contains examples of dataset creation and use. To run locally, install with:
$ pip install "ord-schema[examples]"
Click here to run the examples with Binder:
Development
To install in editable/development mode:
$ git clone https://github.com/open-reaction-database/ord-schema.git
$ cd ord-schema
$ pip install -e .
If you make changes to the protocol buffer definitions, install protoc
and run ./compile_proto_wrappers.sh
to rebuild the wrappers.
Conventions
1. convention: compound stoichiometry
Created: 2023.07.04
Last updated: 2023.07.04
Description:
- The preferred field for compound stoichiometry is the map
Compound.features
orProductCompound.features
. - The key should be "stoichiometric_coefficient" or "stoichiometric_ratio".
- The value should be a
Data
message with itsfloat_value
representing the compound's stoichiometric coefficient or ratio.
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