eMolecules

Warning

While the Simmate app is free, eMolecules has a catalog of free and paid datasets -- both of which require you to make an account on their website. Our app is configured to use the free datasets by default. However, you must download these datasets through your personal account as Simmate cannot automate the download for you.

About

Quote

Instant access to the molecules you need. The world’s largest in-stock chemical space at your finger tips. Faster, more reliable delivery to hit your timelines. Services and capabilities to drive compound procurement and management efficiencies throughout the drug discovery research process. It all adds up to eMolecules, your partner for gaining advantage..

• eMolecules Website
• eMolecules Web Search
• eMolecules Downloads

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About this App

Simmate's emolecules app helps to download eMolecules data & load it into the Simmate database.

Module	CLI	Workflows	Data
simmate.apps.emolecules

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Installation

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

   simmate config add emolecules
   

2. Ensure everything is configured correctly:

   simmate config test emolecules
   

3. Add new tables to your database:

   simmate database update
   

4. Download all eMolecules datasets:

   simmate database download emolecules
   

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Datasets

Dataset	Disk Space	Rows (#)	SQL Table	Python Class
Molecules	---	---	emolecules__molecules	EmoleculesMolecule
Supplier Offers	---	---	emolecules__supplier_offers	EmoleculesSupplierOffer

Tip

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

Example

python

from simmate.database import connect
from simmate.apps.emolecules.models import EmoleculesMolecule, EmoleculesSupplierOffer

mol_sample_data = EmoleculesMolecule.objects.to_dataframe(limit=5_000)
offer_sample_data = EmoleculesSupplierOffer.objects.to_dataframe(limit=5_000)

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