ersilia 0.0.7

Ersilia model hub for open source drug discovery and global health

Welcome to Ersilia!

This is work in progress.

• Models can be checked at Ersilia model hub (coming soon)
• High-level documentation is available at Ersilia docs
• Low-level documentation is available at Ersilia Read The Docs (work in progress)

Install

Mac and Linux

We recommend working inside a conda environment.

conda create -n ersilia python=3.7
conda activate ersilia

Then, simply install with pip.

pip install ersilia

You are done!

ersilia --help

Windows Installation

Coming soon...

Quick start

First, download your model of interest. It will be stored locally at ~/eos.

ersilia fetch eos0abc

You can check the catalog of models available in your computer.

ersilia catalog --local

For more information, check the model card.

ersilia card eos0abc

Serve your model. A URL will be displayed, together with the APIs available for the model.

ersilia serve eos0abc

To run the model, use your API of choice. For example, predict for Caffeine.

ersilia api eos0abc predict "CN1C=NC2=C1C(=O)N(C(=O)N2C)C"

Don't forget to close the model when you are finished.

ersilia close eos0abc

If you don't want to use this model anymore, remove it from your computer.

ersilia delete eos0abc