Pinned Repositories
atomsk
Atomsk: a tool for manipulating and converting atomic data files -
ball
The Biochemical Algorithms Library
charmm-conformation
A set of scripts to perform a conformation search using replica-exchange MD features of the CHARMM molecular modeling code.
chemfiles
Efficient Chemistry IO library
chemkit
A C++ library for molecular modelling, cheminformatics and molecular visualization.
EasyPyMOL
Script to facilitate the making of horizontal scripts
excel-cdk
Enable chemical informatics functionality in MS Excel spreadsheets
GMHjit
a jit complier for GMH(GrassMudHorse Language) 草泥马语言JIT编译器
mdtraj
A modern, open library for the analysis of molecular dynamics trajectories
pdbtools
A set of tools for manipulating and doing calculations on wwPDB macromolecule structure files
greatlse's Repositories
greatlse/openchemlib
Open source Java-based chemistry library
greatlse/qvina
Accurately speed up AutoDock Vina
greatlse/loos
LOOS: a lightweight object-oriented structure analysis library
greatlse/Dynamics
Dynamics PyMOL Plugin
greatlse/UniCon3D
UniCon3D: de novo protein structure prediction using united-residue conformational search via stepwise, probabilistic sampling. The tool was developed in Bioinformatics, Data Mining and Machine Learning (BDM) Lab at the University of Missouri, Columbia, USA.
greatlse/EasyPyMOL
Script to facilitate the making of horizontal scripts
greatlse/galaxytools
:microscope::books: Galaxy Tool wrappers
greatlse/tuiblogs
优秀的计算机编程类博客和文章 share excellent blogs and sites
greatlse/SMSD
SMSD is a Java based software library for finding Maximum Common Subgraph (MCS)/ Substructure between small molecules.
greatlse/Converter_TrjToPDB
greatlse/Pymol-script-repo
Collected scripts for Pymol
greatlse/workflows
Kepler workflows created by NBCR
greatlse/SMG
A program to generate 2D pharmacophore fingerprints.
greatlse/chemkit
A C++ library for molecular modelling, cheminformatics and molecular visualization.
greatlse/suyan.github.io
My Blog.
greatlse/OpenMD
Molecular Dynamics in the Open
greatlse/alchemical-setup
greatlse/ParmEd
Parameter/topology editor and molecular simulator
greatlse/libChEBIm
libChEBIm: a Matlab API for accessing the ChEBI database
greatlse/gromacs
Public/backup repository of the gromacs molecular simulation toolkit
greatlse/pymbar
Python implementation of the multistate Bennett acceptance ratio (MBAR)
greatlse/charmm-turbomole-examples
Example input files for CHARMM-TURBOMOLE QM/MM MD simulations.
greatlse/barnaba
greatlse/ecell4
A multi-algorithm, multi-timescale biochemical simulation environment
greatlse/chemfiles
Efficient Chemistry IO library
greatlse/plumed2
Development version of plumed 2
greatlse/rdkit
The official sources for the RDKit library
greatlse/mdtraj
A modern, open library for the analysis of molecular dynamics trajectories
greatlse/openmm
OpenMM is a toolkit for molecular simulation using high performance GPU code.
greatlse/REMD-scripts
Some scripts for REMD with GMX