martin-sicho / genui

The backend services of the GenUI framework. The backend provides the REST API used for molecular generation, QSAR modelling and chemical space visualization.

About

The GenUI framework provides both API and GUI for molecular generators, QSAR modelling and chemical space visualization. This repository contains the implementation of the backend application used in the GenUI platform.

Molecular generators can be integrated as self-contained Python packages and their inputs, outputs and data storage can be managed through various REST API endpoints implemented in this repository. It is possible to upload bioactivity datasets and also download them from public sources. QSAR and generative models can be built from this data as well as 2D representations of chemical space. The GenUI web frontend uses the REST services implemented here to allow simpler access to all these features. You can find out more about how to extend and use the GenUI Python API in the documentation.

You can also directly deploy and test existing open source GenUI ecosystem as Docker images (more details here).

Contact

If you have any questions, problems or feature requests, do not hesitate to create a GitHub issue. This application is still very much in development so we appreciate any feedback. We are also interested in collaborations to integrate more molecular generators in the platform so do not hesitate to contact us if you would like to contribute.

License

This software is distributed under MIT license

genui's Issues

Error with "python manage.py" cmd

Hi
This job is really great, but I encountered some small problems when using "python manage.py migrate" and python manage.py runserver

Problems with starting a DrugExAgent

So I started to go through some of the explanations at the documentation and among other problems (i.e. JSON Import is not shown in drop-down menu) I cant create a DrugExAgent.
I used the newest version were the DrugEx approach is already implemented and differs a bit from the documentation. I am aware of the provided changes and additions but after setting up the QSAR Model and the two networks (exploration and exploitation) I can't create the DrugExAgent with any possible settings I could imagine to change. I always get the same error:
{'environment': [ErrorDetail(string='Invalid pk "49" - object does not exist.', code='does_not_exist')]}
Where am I failing?