Machine learning scripts
Please feel free to use our machine learning scripts and datasets. We hope that they are useful. Instructions for use are included in the download.
Download a zip file containing the Solubility scripts, dataset and instructions
We also thank SULSA for their funding of the Mitchell research group.
We thank the Biotechnology and Biological Sciences Research Council (Grant BB/I00596X/1) for funding part this work.
We thank the Scottish funding council for partial funding of this work.
We thank the EaStCHEM research computing facility for use of their computer systems.
The publication listed below describes the work flow and datasets. We would appreciate the citation of this paper if either the scripts or datasets are used in other work.
Contact: jbom@st-andrews.ac.uk
Scripts and datasets by James McDonagh, Neetika Nath, Luna DeFerrari, Tanja van Mourik & John Mitchell are licensed under a Creative Commons Attribution-ShareAlike 3.0 Unported License.
Based on a work at http://chemistry.st-andrews.ac.uk/staff/jbom/group/Informatics_Solubility.html.
Permissions beyond the scope of this license may be available at jbom@st-andrews.ac.uk.