Flame

Flame is an open-source modeling framework for developing and hosting predictive models. It includes a rich web-based GUI giving access to all the functionalities: from model building to hosting, exporting and prediction.

Flame facilitates collaborative modeling work between academia/SMEs and private companies.

Models obtained with Flame are:

  • Portable
  • Reproducible
  • Easily re-trainable
  • Highly customizable

Flame allows to:

  • Easily develop machine-learning models, for example QSAR-like models, starting from annotated collections of chemical compounds stored in standard formats (i.e. SDFiles)
  • Transfer new models into a production environment where they can be used by web services to predict the properties of new compounds.

The code for the GUI is accessible here.

Documentation

A Flame walkthrough, showing the main features is accesible here

A collection of short videos illustrate how Flame can be used for:

  • predict a sigle molecule here
  • predict sketching the input structure here
  • profile a collection of molecules here
  • build a simple model here
  • document a model here

Flame is described in the following open-access article:


Flame: an open source framework for model development, hosting, and usage in production environments

Manuel Pastor, José Carlos Gómez-Tamayo & Ferran Sanz

Journal of Cheminformatics volume 13, Article number: 31 (2021)

Read it here.

Main features

  • Native support of most common machine-learning algorithms, including rich configuration options and facilitating the model optimization.
  • Easy creation of chemical spaces for similarity search, using fingerprints or molecular descriptors.
  • Support for any standard formatted input: from a tsv table to a collection of compounds in SMILES or SDFile format.
  • Multiple interfaces adapted to the needs of different users: as a web service, for end-user prediction, as a full featured GUI for model development, as command line, integration in Jupyter notebooks, etc.
  • Support for parallel processing.
  • Support for multilevel models: the output of a model can be used as input for other models.
  • Integrated model version management.

Licensing

Flame was produced at the PharmacoInformatics lab, in the framework of the eTRANSAFE project . eTRANSAFE has received support from IMI2 Joint Undertaking under Grant Agreement No. 777365. This Joint Undertaking receives support from the European Union’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA).

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Copyright 2020 Manuel Pastor (manuel.pastor@upf.edu)

Flame is free software: you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation version 3.

Flame is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.

You should have received a copy of the GNU General Public License along with Flame. If not, see http://www.gnu.org/licenses/.