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automatic-equilibration-detection

Automatic detection of equilibrated regions of molecular simulations

beat-the-imbalace

dotnetbio

Bioinformatics library for .NET

dssp

The DSSP building software

dssp_algorithm

Application to assign secondary structure to proteins

jmol-swingjs

SwingJS-compatible Jmol/JSmol for Java and JavaScript molecular visualization and analysis

lightweight-neural-architecture-search

This is a collection of our zero-cost NAS and efficient vision applications.

nas-without-training

Code for Neural Architecture Search without Training (ICML 2021)

nonlinearregressioncurvefitting

pconpy

a python module for generating protein contact maps and distance maps

pdb-tools

A dependency-free cross-platform swiss army knife for PDB files.

pdb2pqr

PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.

pdbfixer

PDBFixer fixes problems in PDB files

pdbremix

analyse PDB files, run molecular-dynamics & analyse trajectories

profet

ProFET: Protein Feature Engineering Toolkit for Machine Learning

pyerrors

Error propagation and statistical analysis for Markov chain Monte Carlo simulations in lattice QCD and statistical mechanics using autograd

pymbar

Python implementation of the multistate Bennett acceptance ratio (MBAR)

rousemodelpython

sharpdevelopmohammad

#develop (short for SharpDevelop) is a free IDE for .NET programming languages.

sikorskia

sikorskis

smtms

This is a collection of answers to a SM book Statistical Mechanics Theory and Molecular simulation written by Mark E. Tuckerman. Lecture notes can be added too.

tabular2image

A tool to convert tabular data into images, in order to be used by CNNs Inspired by the "DeepInsight" paper.

ynoteclassic

Open Source Text and Code Editor