Pinned Repositories
Commercial_Search
Multistep notebook workflow for processing and filtering very large lists of molecules and scraping for commercial availability.
CopperMap
Cu-catalyzed C–N coupling prediction tool
Get_Properties
automated collection and processing of molecular properties from Gaussian jobs
Multiobjective_Optimization
10.26434/chemrxiv-2022-qqxd1
Ni_stereoconvergent_coupling
Code for https://pubs.acs.org/doi/full/10.1021/jacs.1c08399
PHOSS-ligand-set-design
STX_Hydration_Equilibria
DFT calculation of hydration equilibria for a series of saxitoxin (STX) derivatives (collaboration with the Looper Lab, University of Utah)
Threshold
Python tool to assess data for single-parameter thresholds
ullmann_project
Optimized geometries and notebooks used in the Ullmann project
umap_baran_mediators
Code for J. Am. Chem. Soc. 2021, 143, 20, 7859–7867
SigmanGroup's Repositories
SigmanGroup/Multiobjective_Optimization
10.26434/chemrxiv-2022-qqxd1
SigmanGroup/Threshold
Python tool to assess data for single-parameter thresholds
SigmanGroup/Commercial_Search
Multistep notebook workflow for processing and filtering very large lists of molecules and scraping for commercial availability.
SigmanGroup/PHOSS-ligand-set-design
SigmanGroup/ullmann_project
Optimized geometries and notebooks used in the Ullmann project
SigmanGroup/CopperMap
Cu-catalyzed C–N coupling prediction tool
SigmanGroup/Ni_stereoconvergent_coupling
Code for https://pubs.acs.org/doi/full/10.1021/jacs.1c08399
SigmanGroup/umap_baran_mediators
Code for J. Am. Chem. Soc. 2021, 143, 20, 7859–7867
SigmanGroup/Get_Properties
automated collection and processing of molecular properties from Gaussian jobs
SigmanGroup/STX_Hydration_Equilibria
DFT calculation of hydration equilibria for a series of saxitoxin (STX) derivatives (collaboration with the Looper Lab, University of Utah)
SigmanGroup/enzyme-MLR-GluER
SigmanGroup/InteractivePlots
Use of HoloViews (Bokeh backend) to generate interactive models and chemical space plots
SigmanGroup/Multi-Threshold-Analysis-Public
SigmanGroup/NCI-Diagnostic-Toolkit
SigmanGroup/small-molecule-partitioning
Code for https://doi.org/10.1101/2022.12.19.521099