Multi-Linear Regression

1) Workflow scripts for automated collection of molecular properties, as well as atom- and bond-level properties for a conserved moiety of interest from Gaussian jobs. Post-processing allows for the collection of condensed descriptors for conformational ensembles. https://doi.org/10.5281/zenodo.19560208

2) Open-source Python package for generation of SMART probe ensembles and calculation of SMART molecular descriptors https://doi.org/10.5281/zenodo.19560206

3) Workflow for linear modeling, primarily driven by bidirectional stepwise MLR, as well as threshold analysis and tools for feature curation https://doi.org/10.5281/zenodo.19560132

4) Workflow for classification of chemical compounds as active or inactive based on experimental outputs and a set of previously computed descriptors based on sci-kit learn's DecisionTreeClassifier. It yields models that can be both interpretable and predictive. https://doi.org/10.5281/zenodo.19560178

The analysis section also includes scripts for using HoloViews (Bokeh backend) to generate interactive plots https://doi.org/10.5281/zenodo.19560202