SigmanGroup

small-molecule-partitioning

Code for https://doi.org/10.1101/2022.12.19.521099

Multi-Threshold-Analysis-Public

InteractivePlots

Use of HoloViews (Bokeh backend) to generate interactive models and chemical space plots

NCI-Diagnostic-Toolkit

Get_Properties

automated collection and processing of molecular properties from Gaussian jobs

CopperMap

Cu-catalyzed C–N coupling prediction tool

ullmann_project

Optimized geometries and notebooks used in the Ullmann project

STX_Hydration_Equilibria

DFT calculation of hydration equilibria for a series of saxitoxin (STX) derivatives (collaboration with the Looper Lab, University of Utah)

enzyme-MLR-GluER

Multiobjective_Optimization

10.26434/chemrxiv-2022-qqxd1

PHOSS-ligand-set-design

Commercial_Search

Multistep notebook workflow for processing and filtering very large lists of molecules and scraping for commercial availability.

Ni_stereoconvergent_coupling

Code for https://pubs.acs.org/doi/full/10.1021/jacs.1c08399

Threshold

Python tool to assess data for single-parameter thresholds

umap_baran_mediators

Code for J. Am. Chem. Soc. 2021, 143, 20, 7859–7867