Sukrit Singh's repositories
cardsReader
CARDS-Reader: Methods to analyze CARDS data
compchem-class
compchem class materials for Yuanqing Wang
congress-first-said
(In development) Tweets when words are published for the first time in the congressional record
covid19-dataviz
Adventures and experiments in visualizing covid19 case/death/vaccination data
enspara
Modeling molecular ensembles with scalable data structures and parallel computing
kinodata
Collection of scripts / notebooks to reliably select datasets
gmx-ligand-dissociation-metaD
Input files for setup and running metadynamics simulations for ligand dissociation
grimoire
A searchable and editable spell list for the d20 5e SRD
kinoml
Structure-informed machine learning for kinase modeling
openmm
OpenMM is a toolkit for molecular simulation using high performance GPU code.
openmm-cookbook
Proof-of-concept for the OpenMM Cookbook
openmm-plumed
OpenMM plugin to interface with PLUMED
pdbfixer
PDBFixer fixes problems in PDB files
pdbwords
Printing text using protein structures
Probabilistic-Programming-and-Bayesian-Methods-for-Hackers
aka "Bayesian Methods for Hackers": An introduction to Bayesian methods + probabilistic programming with a computation/understanding-first, mathematics-second point of view. All in pure Python ;)
Sampling-Uncertainty
Best Practices article intended for LiveCoMS