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
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
$ python setup.py build # Compile protocol buffers.
$ pip install -e .
Examples
The examples/
directory contains examples of dataset creation and use. To run locally, install with:
$ pip install "ord-schema[examples]"
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