ChemSpace

About

Quote

Encompassing REAL and Freedom Spaces, [ChemSpace] boasts over 50 billion accessible molecules. It serves as an ideal platform for efficient hit finding and exploration – from uncovering previously unknown starting points for your discovery projects to rapid hit expansion and optimization using cutting-edge technologies in Computational Chemistry, Bioinformatics, and Machine Learning.

• ChemSpace Website
• ChemSpace Web Search
• ChemSpace Downloads

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About this App

Simmate's chemspace app helps to download The ChEMBL Database data & load it into the Simmate database.

Module	CLI	Workflows	Data
simmate.apps.chemspace

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Installation

1. Add chemspace to the list of installed Simmate apps with:

   simmate config add chemspace
   

2. Ensure everything is configured correctly:

   simmate config test chemspace
   

3. Add new tables to your database:

   simmate database update
   

4. Download all ChEMBL datasets:

   simmate database download chemspace
   

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Datasets

Dataset	Disk Space	Rows (#)	SQL Table	Python Class
Freedom Molecules	---	---	chemspace__freedom_space__molecules	ChemSpaceFreedomSpaceMolecule

Tip

Read through our database guide to learn how to work with these datasets

Example

python

from simmate.database import connect
from simmate.apps.chemspace.models import ChemSpaceFreedomSpaceMolecule

mol_sample_data = ChemSpaceFreedomSpaceMolecule.objects.to_dataframe(limit=5_000)

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