shuchingou Goto Github PK

accelerated_sampling_with_autoencoder

Accelerated sampling framework with autoencoder-based method

acpype

OFFICIAL: AnteChamber PYthon Parser interfacE

ase

Atomic Simulation Environment - unofficial mirror from https://gitlab.com/ase/ase

avogadro

Development of Avogadro 2 is being done at https://github.com/openchemistry/avogadrolibs. Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

avogadrolibs

Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

aws-parallelcluster

AWS ParallelCluster is an AWS supported Open Source cluster management tool to deploy and manage HPC clusters in the AWS cloud.

cp2k

Quantum chemistry and solid state physics software package

deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

elasticluster

Create clusters of VMs on the cloud and configure them with Ansible.

fep-benchmark

Benchmark set for relative free energy calculations.

fesetup

A tool for setting up free energy simulations.

fesetup_workshop

Workshop that teaches how to use the FESetup package

fpocket

fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scientific community willing to develop new scoring functions and extract pocket descriptors on a large scale level. fpocket is distributed as free open source software. If you are interested in integrating fpocket in an industrial setting and require official support, please contact Discngine (www.discngine.com).

g_mmpbsa

MM-PBSA method for GROMACS. For full description, please visit homepage:

gmxpbsa

MM/PBSA binding free energy calculation

hh-suite

Remote protein homology detection suite.

idock

idock is a standalone tool for structure-based virtual screening powered by fast and flexible ligand docking.

keras

Deep Learning for humans

kmeans

K-means clustering

lightdock

Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm

lomap

Alchemical mutation scoring map

md-task

Tool suite for analysing molecular dynamics trajectories using network analysis and PRS

msm_workshop

msmbuilder

:building_construction: Statistical models for biomolecular dynamics :building_construction:

namd-replica

Replica-exchange tools for NAMD

nglview

Jupyter widget to interactively view molecular structures and trajectories

openbabel

Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

openmm

OpenMM is a toolkit for molecular simulation using high performance GPU code.

openmm-forcefields

CHARMM and AMBER forcefields for OpenMM

openmmtools

A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.