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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 |