198 citations · 210 across the 10 of their papers we have counts for
5 papers · 1 filter
DEIMoS: an open-source tool for processing high-dimensional mass spectrometry data
Sean M. Colby, Christine H. Chang, Jessica L. Bade +9
We present DEIMoS: Data Extraction for Integrated Multidimensional Spectrometry, a Python application programming interface (API) and command-line tool for high-dimensional mass sp…
SPECTRe: Substructure Processing, Enumeration, and Comparison Tool Resource: An efficient tool to encode all substructures of molecules represented in SMILES
Yasemin Yesiltepe, Ryan S. Renslow, Thomas O. Metz
Functional groups and moieties are chemical descriptors of biomolecules that can be used to interpret their properties and functions, leading to the understanding of chemical or bi…
A Validated Method for Predicting Small Molecule Ionization Sites using Gibb's Free Energies
Jessica L. Bade, Sean M. Colby, Ryan S. Renslow +1
Accurate molecular identification of metabolites can unlock new areas of the molecular universe and allow greater insight into complex biological and environmental systems than cur…
Collision cross section specificity for small molecule identification workflows
Jamie Nunez, Eva Brayfindley, Sean M. Colby +4
The physical-chemical property of molecular collision cross section (CCS) is increasingly used to assist in small molecule identification; however, questions remain regarding the e…
Similarity Downselection: A Python implementation of a heuristic search algorithm for finding the set of the n most dissimilar items with an application in conformer sampling
Felicity F. Nielson, Sean M. Colby, Ryan S. Renslow +1
Finding the set of the n items most dissimilar from each other out of a larger population becomes increasingly difficult and computationally expensive as either n or the population…