Collection of Jupyter Notebooks used for the work described in 10.1186/s13321-018-0325-4

This work is divided into 6 notebooks:

• 1_Data_collection: Extract the data from ChEMBL and identify active and inactives compounds.
• 2-Descriptor_calculation: Describe compounds using RDKit descriptors
• 3-Modeling_file_creation: In charge of splitting the data per targets and to prepare it for modelling
• 4-Job_submission: Example of job submission
• 5-Train_QSAR_and_CP: Actual training part
• utils: few python functions and classes

Tested with Python 3.5/3.6

If you are only interested in the data, the data returned by (3) are available here

If you are only interested in the models, the models are available to upload