ord-schema 0.3.19

Schema for the Open Reaction Database

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

If you have not previously installed rdkit via conda:

$ pip install ord-schema[rdkit]

Otherwise:

$ pip install ord-schema

To install in editable/development mode:

$ git clone https://github.com/open-reaction-database/ord-schema.git
$ cd ord-schema
$ pip install -e .  # Or `pip install -e .[rdkit]`.

If you make changes to the protocol buffer definitions, install protoc and run ./compile_proto_wrappers.sh to rebuild the wrappers.

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: