JARVIS

About

Quote

Encompassing REAL and Freedom Spaces, [JARVIS] 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.

• JARVIS Website
• JARVIS Web Search
• JARVIS Downloads

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About this App

Simmate's jarvis app helps to download JARVIS data & load it into the Simmate database.

Module	CLI	Workflows	Data
simmate.apps.jarvis

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Installation

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

   simmate config add jarvis
   

2. Ensure everything is configured correctly:

   simmate config test jarvis
   

3. Add new tables to your database:

   simmate database update
   

4. Download all JARVIS datasets:

   simmate database download jarvis
   

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Datasets

Dataset	Disk Space	Rows (#)	SQL Table	Python Class
Freedom Molecules	---	---	jarvis__structures	JarvisStructure

Tip

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

Example

python

from simmate.database import connect
from simmate.apps.jarvis.models import JarvisStructure

jarvis_sample_data = JarvisStructure.objects.to_dataframe(limit=5_000)

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