pypi.org "molecular" keyword
View the packages on the pypi.org package registry that are tagged with the "molecular" keyword.
restrained-esp-fit 2.4.1
Fitting partial charges to molecular Electrostatic Potential field2 versions - Latest release: over 4 years ago - 1 dependent repositories - 19 downloads last month - 1 stars on GitHub - 1 maintainer
ramannoodle 0.5.0
Calculate Raman spectra from first-principles calculations.7 versions - Latest release: 11 months ago - 14 downloads last month - 8 stars on GitHub - 1 maintainer
rms2dfinder 0.1.2 💰
A helper utility to find minimum mean RMSd structures of clusters found in rms2d plot.2 versions - Latest release: over 10 years ago - 2 dependent repositories - 6 downloads last month - 0 stars on GitHub - 1 maintainer
coby 1.0.9
Build coarse-grained molecular systems23 versions - Latest release: 1 day ago - 425 downloads last month - 40 stars on GitHub - 1 maintainer
zarrtraj 0.3.2
This is a kit that provides the ability to read and write trajectory data in the Zarr file format7 versions - Latest release: about 2 months ago - 16 downloads last month - 9 stars on GitHub - 2 maintainers
poli-core 1.2.0
poli, a library of discrete objective functions4 versions - Latest release: 7 months ago - 15 downloads last month - 21 stars on GitHub - 2 maintainers
basicrta 1.1.2
A package to extract binding kinetics from molecular dynamics simulations8 versions - Latest release: about 2 months ago - 64 downloads last month - 0 stars on GitHub - 2 maintainers
xiplot-filetypes 1.0
Xiplot plugin for additional file types1 version - Latest release: about 2 years ago - 1 dependent package - 13 downloads last month - 16 stars on GitHub - 1 maintainer
xiplot 0.4.1
Interactive data visualization tool5 versions - Latest release: almost 2 years ago - 1 dependent package - 13 downloads last month - 16 stars on GitHub - 1 maintainer
numgrid 2.1.2
Numerical integration grid for molecules.10 versions - Latest release: 13 days ago - 1 dependent repositories - 623 downloads last month - 50 stars on GitHub - 1 maintainer
radical.ensemblemd.ensembleapi 0.1
A library to run bulk gromacs tasks on DCI.1 version - Latest release: over 11 years ago - 2 dependent repositories - 4 downloads last month - 1 maintainer
desmondtools 1.4.0
Tools for Desmond molecular dynamics7 versions - Latest release: 4 months ago - 18 downloads last month - 0 stars on GitHub - 1 maintainer
murdock 0.10.12
A molecular docking framework.13 versions - Latest release: about 8 years ago - 2 dependent repositories - 39 downloads last month - 1 maintainer
pychemy 0.5.0
Helpers for handling chemical formulas in Python5 versions - Latest release: over 6 years ago - 2 dependent repositories - 27 downloads last month - 5 stars on GitHub - 2 maintainers
synfrag 1.0.0
SynFrag: A Synthetic Accessibility Predictor based Fragment Assembly autoRegressive pretrain1 version - Latest release: 5 days ago - 4 stars on GitHub
kconmd 1.0.17
Molecular dynamics (MD) simulations supported by k-Bags Convolutional Neural Network (kcon).1 version - Latest release: over 6 years ago - 1 dependent repositories - 4 downloads last month - 3 stars on GitHub - 1 maintainer
streamm 0.3.2
The Simulation Toolkit for Renewable Energy and Advanced Materials Modeling (STREAMM)1 version - Latest release: almost 8 years ago - 1 dependent repositories - 12 downloads last month - 1 maintainer
Top 9.4% on pypi.org
15 versions - Latest release: 4 months ago - 1 dependent package - 1 dependent repositories - 104 downloads last month - 1,066 stars on GitHub - 1 maintainer
molecularnodes 4.4.3
Toolbox for molecular animations with Blender and Geometry Nodes.15 versions - Latest release: 4 months ago - 1 dependent package - 1 dependent repositories - 104 downloads last month - 1,066 stars on GitHub - 1 maintainer
rdkit-data-pipeline-tools 0.1.0
High-performance molecular operations using RDKit's C++ core through nanobind bindings1 version - Latest release: 8 days ago
pandadock 2.6.0
Next-Generation Molecular Docking with Novel PandaDock Algorithms25 versions - Latest release: about 1 month ago - 157 downloads last month - 73 stars on GitHub - 1 maintainer
domhmm 1.1.1
HMM model to determine Lo or Ld domains from coarse grained or atomistic MD simulations.2 versions - Latest release: 5 months ago - 22 downloads last month - 7 stars on GitHub - 1 maintainer
codons 0.0.10
Translates and transcribes an arbitrary genetic sequence, generates FASTA-formatted files, and in...10 versions - Latest release: over 3 years ago - 13 downloads last month - 0 stars on GitHub - 1 maintainer
distopia 0.2.0
Fast distance calculations using explicitly vectorised SIMD14 versions - Latest release: almost 3 years ago - 13 downloads last month - 20 stars on GitHub - 3 maintainers
bubblebuster 2.1
A Python Library for detecting water box bubbles in structural files used in molecular simulations.7 versions - Latest release: over 3 years ago - 1 dependent repositories - 49 downloads last month - 1 stars on GitHub - 1 maintainer
transport-analysis 0.1.2
A Python package to compute and analyze transport properties.2 versions - Latest release: about 1 year ago - 1.87 thousand downloads last month - 13 stars on GitHub - 3 maintainers
mdaencore 1.0.0
Ensemble overlap comparison software for molecular data.2 versions - Latest release: almost 2 years ago - 105 downloads last month - 0 stars on GitHub - 4 maintainers
twod-analysis-kit 1.2.5
Project created to study lipid membranes in a 2D fashion.8 versions - Latest release: 10 days ago - 340 downloads last month - 2 stars on GitHub - 1 maintainer
Top 5.4% on pypi.org
10 versions - Latest release: 7 months ago - 2 dependent packages - 5 dependent repositories - 6.93 thousand downloads last month - 132 stars on GitHub - 2 maintainers
e3fp 1.2.7
Molecular 3D fingerprinting10 versions - Latest release: 7 months ago - 2 dependent packages - 5 dependent repositories - 6.93 thousand downloads last month - 132 stars on GitHub - 2 maintainers
wc-sim 0.0.1
Sequential whole-cell model simulator1 version - Latest release: about 2 years ago - 1 dependent repositories - 6 stars on GitHub - 2 maintainers
co-excitation-gas-modeling 0.0.1
A Python Package for Galaxy Cold Molecular Gas Density Esimtation from CO Excitation.1 version - Latest release: almost 5 years ago - 1 dependent repositories - 12 downloads last month - 1 maintainer
pynnsmd 2.0.0
Neural Network for learning potential energy surface for molecular dynamics.3 versions - Latest release: over 3 years ago - 1 dependent repositories - 17 downloads last month - 10 stars on GitHub - 1 maintainer
chemw 0.3.5
Calculates the Molecular Weight, to the appropriate significant digits, from a string of an arbit...28 versions - Latest release: over 3 years ago - 1 dependent package - 7 dependent repositories - 2.02 thousand downloads last month - 3 stars on GitHub - 1 maintainer
raasaft 0.6.4
Coarse-grained simulations with the SAFT-gamma Mie force field5 versions - Latest release: over 9 years ago - 1 dependent repositories - 14 downloads last month - 1 maintainer
Top 5.8% on pypi.org
6 versions - Latest release: about 3 years ago - 4 dependent packages - 24 dependent repositories - 4.17 thousand downloads last month - 205 stars on GitHub - 1 maintainer
stmol 0.0.9
Streamlit component for molecular visualization6 versions - Latest release: about 3 years ago - 4 dependent packages - 24 dependent repositories - 4.17 thousand downloads last month - 205 stars on GitHub - 1 maintainer
umitools 0.3.4
A toolset for handling sequencing data with unique molecular identifiers (UMIs)3 versions - Latest release: over 7 years ago - 2 dependent repositories - 26 downloads last month - 15 stars on GitHub - 1 maintainer
mvs-story-generator 0.0.1
A Python library for generating MolViewSpec JSON (MVSJ) files for molecular visualizations1 version - Latest release: about 2 months ago - 26 downloads last month - 1 maintainer
lammpys 2.4.2
My python tools for LAMMPS calculation16 versions - Latest release: over 7 years ago - 1 dependent repositories - 18 downloads last month - 1 maintainer
lma 0.1
ftir spectra library to analyse md simulations1 version - Latest release: over 8 years ago - 1 dependent repositories - 13 downloads last month - 0 stars on GitHub - 1 maintainer
menger-curvature 1.0.0
This project aims to provide a simple MDAkit for JIT accelerated Menger curvature calculation5 versions - Latest release: 5 months ago - 40 downloads last month - 3 stars on GitHub - 1 maintainer
imdclient 0.2.2
Receiver for IMD v2 and v3 data from simulation engines like Gromacs, LAMMPS, and NAMD11 versions - Latest release: about 2 months ago - 414 downloads last month - 7 stars on GitHub - 3 maintainers
mdentropy 0.2
Analyze correlated motions in MD trajectories with only a few lines of Python code.1 version - Latest release: about 10 years ago - 2 dependent repositories - 6 downloads last month - 1 stars on GitHub - 1 maintainer
pdanalysis 0.0.4
Software for analysing deformation between protein structures.5 versions - Latest release: almost 2 years ago - 69 downloads last month - 32 stars on GitHub - 1 maintainer
poli-base 1.0.1
poli, a library of discrete objective functions1 version - Latest release: 10 months ago - 13 downloads last month - 21 stars on GitHub - 1 maintainer
mdakit-sasa 0.2.7
This kit allows the calculation of a solvent-accessible-surface area of a trajectory10 versions - Latest release: 12 months ago - 142 downloads last month - 5 stars on GitHub - 1 maintainer
openmm-mdanalysis-reporter 0.1
MDAnalysis based reporter for OpenMM1 version - Latest release: over 2 years ago - 421 downloads last month - 9 stars on GitHub - 1 maintainer
pytim 1.0.4
Python Tool for Interfacial Molecules Analysis23 versions - Latest release: 3 months ago - 1 dependent repositories - 264 downloads last month - 78 stars on GitHub - 1 maintainer
boostmut 1.0.1
a python package to analyze short molecular dynamics simulations for the effect of point mutation...3 versions - Latest release: 7 months ago - 30 downloads last month - 1 maintainer
propkatraj 2.0.1
Obtain pKas for titreatable residues from a simulation trajectory.6 versions - Latest release: 11 months ago - 1 dependent repositories - 102 downloads last month - 29 stars on GitHub - 3 maintainers
locuaz 0.7.5
Antibody optimization protocol34 versions - Latest release: over 1 year ago - 207 downloads last month - 50 stars on GitHub - 1 maintainer
miniomm 0.1.2
A simple OpenMM wrapper for common-case MD runs12 versions - Latest release: over 3 years ago - 1 dependent repositories - 22 downloads last month - 5 stars on GitHub - 1 maintainer
mdtime 1.0.1a2
mdtime checks the time of a tpr file or cpt file, or compare the two to see if cpt < tpr3 versions - Latest release: almost 12 years ago - 2 dependent repositories - 7 downloads last month - 1 maintainer
dnassembly 0.1.10
Digest and assemble DNA8 versions - Latest release: almost 5 years ago - 1 dependent repositories - 19 downloads last month - 2 stars on GitHub - 1 maintainer
helanal 0.1.0
A package to characterise the geometry of protein helicies.1 version - Latest release: 10 months ago - 22 downloads last month - 1 stars on GitHub - 1 maintainer
pygamd 1.4.8
Python GPU-Accelerated Molecular Dynamics Software46 versions - Latest release: about 2 months ago - 95 downloads last month - 1 maintainer
lipyds 0.0.1
A toolkit for leaflet-based membrane analysis1 version - Latest release: 9 months ago - 60 downloads last month - 6 stars on GitHub - 1 maintainer
Top 8.9% on pypi.org
3 versions - Latest release: almost 9 years ago - 5 dependent repositories - 653 downloads last month - 58 stars on GitHub - 1 maintainer
ipymol 0.5
IPyMOL allows you to control PyMOL sessions via IPython.3 versions - Latest release: almost 9 years ago - 5 dependent repositories - 653 downloads last month - 58 stars on GitHub - 1 maintainer
mdpow-molconfgen 0.3.0a1
Generation of conformers of small molecules.2 versions - Latest release: about 2 months ago - 0 stars on GitHub - 1 maintainer
covdrugsim 1.0.22
Package to automate quantum mechanical calculations and molecular dynamics simulations of covalen...42 versions - Latest release: about 1 month ago - 237 downloads last month - 1 stars on GitHub - 1 maintainer
a3cosmos-gas-evolution 1.1.1
A Python Package for Galaxy Cold Molecular Gas and Star Formation Evolution Equations.12 versions - Latest release: over 3 years ago - 1 dependent repositories - 134 downloads last month - 1 stars on GitHub - 1 maintainer
gmxbatch 0.0.2.dev0
Python tools for writing GROMACS batch scripts1 version - Latest release: over 5 years ago - 1 dependent repositories - 10 downloads last month - 2 stars on gitlab.com - 1 maintainer
polyply 1.7.0
Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymer...13 versions - Latest release: over 1 year ago - 1 dependent repositories - 267 downloads last month - 152 stars on GitHub - 1 maintainer
molgeom 0.8.0
A simple molecular geometry manipulation library.11 versions - Latest release: 4 months ago - 78 downloads last month - 0 stars on GitHub - 1 maintainer
anncolvar 0.8
Coding collective variables by artificial neural networks7 versions - Latest release: almost 6 years ago - 40 downloads last month - 8 stars on GitHub - 1 maintainer
moml-ca 0.1.1
Molecular Machine Learning for Chemical Applications - A comprehensive Python package for molecul...2 versions - Latest release: about 1 month ago - 3 stars on GitHub
md-qvalue 0.2.3
Calculates the fraction of native contacts conserved during the simulation2 versions - Latest release: 4 months ago - 16 downloads last month - 0 stars on GitHub - 1 maintainer
writhe-tools 0.0.21
A high-performance Python package for computing the geometric descriptor writhe from 3D coordinat...20 versions - Latest release: about 1 month ago - 117 downloads last month - 0 stars on GitHub - 1 maintainer
molr 0.1.0
Molecular Realm for Spatial Indexed Structures - Fast spatial operations for molecular data6 versions - Latest release: about 1 month ago - 0 stars on GitHub - 1 maintainer
radical.ensemblemd.mdkernels 0.1
BAC is a tool for molecular dynamics binding affinity calculations.2 versions - Latest release: about 2 years ago - 2 dependent repositories - 4 downloads last month - 1 maintainer
dftfit 0.5.1
Ab-Initio Molecular Dynamics Potential Development45 versions - Latest release: about 6 years ago - 1 dependent repositories - 264 downloads last month - 27 stars on GitHub - 1 maintainer
extaxsi 0.3.9
Extaxsi is a bioinformatic library aimed to elaborate and visualize molecular and taxonomic infor...11 versions - Latest release: over 3 years ago - 1 dependent repositories - 21 downloads last month - 4 stars on GitHub - 5 maintainers
matrix-package 23.4.29
Molecular dynamics code for the analysis of structural, dynamic, thermodynamic and electronic pro...5 versions - Latest release: over 2 years ago - 1 dependent repositories - 11 downloads last month - 1 maintainer
mdonatello 0.0.1
2D small molecule visualization for MDAnalysis1 version - Latest release: about 1 year ago - 8 downloads last month - 2 stars on GitHub - 1 maintainer
micmec 1.0 removed
The first implementation of the micromechanical model, ever.1 version - Latest release: about 3 years ago - 1 maintainer
Related Keywords
dynamics
25
simulations
18
chemistry
12
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molecular-dynamics
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md
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3
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streaming
2
charmm
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molecular-simulations
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molviewspec
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umi
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1
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