omnia / packages

Package Name Access Summary Updated
perses public Experiments with expanded ensemble simulation to explore chemical and mutational space 2019-01-15
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
forcebalance public Systematic force field optimization 2019-01-04
iapetus public No Summary 2019-01-02
yank None No Summary 2019-01-02
openmm-setup public An application for configuring and running simulations with OpenMM 2019-01-02
eigen3 None C++ template library for linear algebra 2019-01-02
openpathsampling public OpenPathSampling: A python package to do path sampling simulations 2019-01-01
openmoltools None No Summary 2019-01-01
assaytools None A library for the modeling and analysis of plate-based assays (development snapshot) 2019-01-01
parmed None A package for parsing, interconverting, manipulating, and simulating biomolecular simulations with many packages 2019-01-01
protons public No Summary 2018-12-02
solvationtoolkit public No Summary 2018-12-02
openforcefield public No Summary 2018-12-02
saltswap public No Summary 2018-12-02
openmmtools None An OpenMM toolkit: test systems, integrators, and alchemical support 2018-11-30
pdbfixer None PDBFixer fixes problems in PDB files to prepare them for molecular simulation. 2018-11-30
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
openmm None A high performance toolkit for molecular simulation. 2018-11-27
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
oset None Ordered Set. 2018-10-05
hmmlearn public Hidden Markov Models in Python with scikit-learn like API 2018-10-05
openmmtests public A high performance toolkit for molecular simulation. 2018-10-01
ambertools public AmberTools 2018-08-19
osprey public |Build Status| |PyPi version| |Supported Python versions| |License|\n|Documentation Status| 2018-08-10
pygraphviz public Python interface to Graphviz 2018-08-10
clusterutils None Tools for use in compute cluster environments. 2018-08-10
mdentropy public Analyze correlated motions in MD trajectories with only a few lines of Python. 2018-08-10
hdf5-1820 public HDF5 pinned at 1.8.20, for use with Modeller 2018-08-10
modeller None Comparative modeling by satisfaction of spatial restraints 2018-08-10
skorch public No Summary 2018-08-06
cuda75 public No Summary 2018-06-27
cuda80 public No Summary 2018-06-27
cuda92 public No Summary 2018-06-27
cuda91 public No Summary 2018-06-27
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