freud-analysis
Powerful, efficient trajectory analysis in scientific Python.
Latest release 2.6.0 - Updated - 137 stars
chemcalc
Analyse molecular formula
Latest release 3.4.1 - Updated - 4 stars
pymatgen-diffusion
Add-on to pymatgen for diffusion analysis.
Latest release 2020.10.8 - Updated - 38 stars
pymatgen-analysis-diffusion
Add-on to pymatgen for diffusion analysis.
Latest release 2021.4.29 - Updated - 38 stars
numgrid
Numerical integration grid for molecules.
Latest release 2.1.0 - Updated - 34 stars
pdb2pqr
Automates many of the common tasks of preparing structures for continuum solvation calculations a...
Latest release 3.1.0 - Updated - 9 stars
react-mf
A react component to display molecular formulas
Latest release 2.0.1 - Updated - 2 stars
nextstrain-augur
A bioinformatics toolkit for phylogenetic analysis
Latest release 11.3.0 - Updated - 174 stars
e3fp
Molecular 3D fingerprinting
Latest release 1.2.3 - Updated - 48 stars
e3fp
3D molecular fingerprints
Latest release 1.2.3 - Updated - 48 stars
atomman
Atomistic Manipulation Toolkit
Latest release 1.3.7 - Updated - 41 stars
mdbenchmark
Quickly generate, start and analyze benchmarks for your molecular dynamics simulations.
Latest release 3.0.1 - Updated - 39 stars
pytim
Python Tool for Interfacial Molecules Analysis
Latest release 0.8.4 - Updated - 38 stars
swarm-cg
Tools for automatic parametrization of bonded terms in coarse-grained molecular models, with resp...
Latest release 1.2.4 - Updated - 10 stars
peleffy
PELE Force Field Yielder
Latest release 1.3.3 - Updated - 7 stars
sxcss
🎮 Scalable, Extendable & Componentized Style Sheets 🛠
Latest release 1.5.14 - Updated - 1 stars
cogent3
COmparative GENomics Toolkit 3
Latest release 2021.5.7a0 - Updated - 30 stars
Trivial.Chemistry
A library with basic chemical models.
Latest release 4.0.0-preview1 - Updated - 22 stars
bioexplorer
Python API for the Blue Brain BioExplorer
Latest release 1.1.0 - Updated - 8 stars
chemtools
Python tools for quantum chemical calculations
Latest release 0.9.2 - Updated - 4 stars
chemcalc
Analyse molecular formula
Latest release v3.4.1 - Published - 4 stars
parse-pdb
A parser for the Protein Data Bank (PDB) molecule format
Latest release 1.0.0 - Updated - 4 stars
mddatasetbuilder
A script to make molecular dynamics (MD) datasets for neural networks from given LAMMPS trajector...
Latest release 1.3.1 - Updated - 2 stars
buildh
Build hydrogen atoms from united-atom molecular dynamics of lipids and calculate the order parame...
Latest release 1.3.1 - Updated - 1 stars
molecular-formula
A library for working with molecular-formula
Latest release 1.1.5 - Updated - 1 stars
lammps-step
A SEAMM plug-in for LAMMPS, a forcefield-based molecular dynamics code.
Latest release 2021.6.3 - Updated
polyply
Latest release 1.1.0 - Updated - 9 stars
mediamaker
Media Maker Python SDK for Blue Brain BioExplorer
Latest release 0.3.1 - Updated - 8 stars
offpele
Open Force Field to PELE
Latest release 0.3.1 - Updated - 7 stars
pygpcca
pyGPCCA - Generalized Perron Cluster Cluster Analysis
Latest release 1.0.2 - Updated - 7 stars
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