omnia / packages

Package Name Access Summary Updated
openforcefields public Force fields released by the Open Force Field Initiative 2021-08-03
openforcefield public No Summary 2021-03-09
openff-recharge public No Summary 2021-01-29
openff-evaluator public No Summary 2020-12-30
smirnoff99frosst public The smirnoff99Frosst line of force fields 2020-12-18
plbenchmarks public Protein-ligand benchmark dataset for free energy calculations 2020-12-15
pdbfixer None PDBFixer fixes problems in PDB files to prepare them for molecular simulation. 2020-11-13
fragmenter public A toolkit to fragment molecules for QM torsion scans and find torsions that need driving. 2020-09-30
perses public Experiments with expanded ensemble simulation to explore chemical and mutational space 2020-08-28
openmmforcefields public No Summary 2020-07-22
openmmtools None An OpenMM toolkit: test systems, integrators, and alchemical support 2020-07-05
openmoltools None No Summary 2020-05-28
forcebalance public Systematic force field optimization 2020-05-26
openmm None A high performance toolkit for molecular simulation. 2020-05-16
yank None No Summary 2020-03-27
propertyestimator public No Summary 2020-01-22
openmm-setup public An application for configuring and running simulations with OpenMM 2019-09-13
cmiles public No Summary 2019-08-17
openpathsampling public OpenPathSampling: A python package to do path sampling simulations 2019-07-22
ipynbtest public No Summary 2019-07-02
parmed None A package for parsing, interconverting, manipulating, and simulating biomolecular simulations with many packages 2019-04-13
clusterutils None Tools for use in compute cluster environments. 2019-03-08
pymbar None Python implementation of the multistate Bennett acceptance ratio (MBAR) method. 2019-02-13
doxygen public Doxygen is the de facto standard tool for generating documentation from annotated C++ sources 2019-02-10
fftw3f None The fastest Fourier transform in the west. 2019-02-10
swig public A tool that easily allows a developer to wrap C/C++ functions for use with scripting languages. 2019-02-08
cerberus public Lightweight, extensible schema and data validation tool for Python dictionaries. 2019-02-07
shiftx2 public SHIFTX2 predicts both the backbone and side chain 1H, 13C and 15N chemical shifts for proteins using their structural (PDB) coordinates as input. 2019-01-13
iapetus public No Summary 2019-01-02
eigen3 None C++ template library for linear algebra 2019-01-02
assaytools None A library for the modeling and analysis of plate-based assays (development snapshot) 2019-01-01
solvationtoolkit public No Summary 2018-12-02
saltswap public No Summary 2018-12-02
covar public covar: shrinkage covariance estimation 2018-11-30
fahmunge public No Summary 2018-11-30
openbabel public A chemical toolbox designed to speak the many languages of chemical data 2018-11-30
molpx public No Summary 2018-11-26
svgwrite None A Python library to create SVG drawings. 2018-11-13
pybtex-docutils None A docutils backend for pybtex. 2018-10-05
msmexplorer public Data visualizations for biomolecular dynamics 2018-10-05
quadprog public Quadratic Programming Solver 2018-10-05
munkres None munkres algorithm for the Assignment Problem 2018-10-05
m2r public No Summary 2018-10-05
sphinxcontrib-lunrsearch public Instant search for Sphinx 2018-10-05
scripttest None scripttest is a library to help you test your interactive command-line applications. 2018-10-05
cclib None cclib: parsers and algorithms for computational chemistry 2018-10-05
pybtex None A BibTeX-compatible bibliography processor in Python 2018-10-05
schema None Simple data validation library 2018-10-05
smarty public No Summary 2018-10-05
algopy None ALGOPY: Taylor Arithmetic Computation and Algorithmic Differentiation 2018-10-05

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