Ecosyste.ms: Packages
An open API service providing package, version and dependency metadata of many open source software ecosystems and registries.
pypi.org "chemistry" keyword
orthopy-gpl 0.9.5
The last GPL version of orthopy, published as is1 version - Latest release: about 1 year ago - 1 dependent package - 657 downloads last month - 180 stars on GitHub - 1 maintainer
carbspec 0.0.2
Tools for calculating pH and Alkalinity from spectrophotometric data.2 versions - Latest release: 3 months ago - 1 dependent repositories - 31 downloads last month - 1 stars on GitHub - 1 maintainer
structuregraph-helpers 0.0.9
Utilities for working with structure graphs9 versions - Latest release: almost 2 years ago - 3 dependent packages - 108 downloads last month - 9 stars on GitHub - 1 maintainer
apdft 2019.12.2
APDFT calculates quantumchemical results for many molecules at once.4 versions - Latest release: over 4 years ago - 35 downloads last month - 14 stars on GitHub - 1 maintainer
nistchempy 0.2.3
A simple Python wrapper around the NIST Chemistry WebBook4 versions - Latest release: about 2 years ago - 1 dependent repositories - 90 downloads last month - 18 stars on GitHub - 1 maintainer
emrcalc 1.4.0
Electromagnetic Radiation Calculator3 versions - Latest release: 5 months ago - 1 dependent repositories - 19 downloads last month - 1 stars on GitHub - 1 maintainer
molecupy 1.1.0
A Python molecular modeller with PDB parsing.11 versions - Latest release: over 7 years ago - 1 dependent package - 2 dependent repositories - 67 downloads last month - 1 maintainer
ffonons 0.1.0
A Python package for benchmarking phonon predictions from ML force fields1 version - Latest release: 5 months ago - 19 downloads last month - 1 maintainer
quantarhei 0.0.65
Quantarhei: Open Quantum System Theory for Molecular Systems65 versions - Latest release: over 1 year ago - 1 dependent repositories - 91 downloads last month - 20 stars on GitHub - 1 maintainer
qctoolkit 0.0.14
quantum chemistry tool kit12 versions - Latest release: about 7 years ago - 2 dependent repositories - 24 downloads last month - 8 stars on GitHub - 1 maintainer
gxps 0.8.11
XPS analysis10 versions - Latest release: over 3 years ago - 1 dependent repositories - 23 downloads last month - 10 stars on GitHub - 1 maintainer
monte-library 0.1.0
monte-library is a set of Monte Carlo methods in Python. The package is written to be flexible, c...1 version - Latest release: about 1 year ago - 13 downloads last month - 3 stars on GitHub - 1 maintainer
pibronic 0.3
Quantum Mechanical Computational Package3 versions - Latest release: over 5 years ago - 1 dependent repositories - 18 downloads last month - 4 stars on GitHub - 1 maintainer
geomepy 1.0.1
A program to manipulate molecular geometries7 versions - Latest release: over 6 years ago - 1 dependent repositories - 21 downloads last month - 0 stars on GitHub - 1 maintainer
ligning 0.1.1
Accelerated Lignin Structure Generation with Graph-based Multiscale Modeling2 versions - Latest release: about 2 years ago - 1 dependent repositories - 15 downloads last month - 1 stars on GitHub - 1 maintainer
labgraph-db 0.2.1
A library for storing experimental materials science data as graphs using MongoDB.1 version - Latest release: about 1 year ago - 11 downloads last month - 17 stars on GitHub - 1 maintainer
Top 9.9% on pypi.org
11 versions - Latest release: 7 months ago - 4 dependent repositories - 269 downloads last month - 372 stars on GitHub - 3 maintainers
avogadro 1.98.1 đ°
Avogadro provides analysis and data processing useful in computational chemistry, molecular model...11 versions - Latest release: 7 months ago - 4 dependent repositories - 269 downloads last month - 372 stars on GitHub - 3 maintainers
tangelo-gc 0.4.2
Tangelo is an open-source Python package maintained by Good Chemistry Company, focusing on the de...9 versions - Latest release: 6 months ago - 82 downloads last month - 94 stars on GitHub - 1 maintainer
xtp-job-control 0.1.1
Workflow engine to use the VOTCA-XTP library2 versions - Latest release: about 5 years ago - 1 dependent repositories - 12 downloads last month - 0 stars on GitHub - 1 maintainer
panel-chemistry 0.2.2
This project makes it super simple to do exploratory data analysis and develop high-quality Panel...13 versions - Latest release: over 1 year ago - 1 dependent package - 1 dependent repositories - 1.14 thousand downloads last month - 115 stars on GitHub - 1 maintainer
quacc 0.8.0
A platform to enable high-throughput, database-driven quantum chemistry and computational materia...57 versions - Latest release: 24 days ago - 1 dependent repositories - 528 downloads last month - 136 stars on GitHub - 1 maintainer
pyms-nist-search 0.6.3 đ°
PyMassSpec extension for searching mass spectra using NIST's Mass Spectrum Search Engine.46 versions - Latest release: 8 months ago - 2 dependent packages - 1 dependent repositories - 3.32 thousand downloads last month - 18 stars on GitHub - 1 maintainer
pyprotein 0.0.2
package for protein IEP calculation etc.2 versions - Latest release: over 2 years ago - 1 dependent repositories - 7 downloads last month - 1 stars on GitHub - 1 maintainer
anal-chem 0.0.0
ćæććŠäžćžžçšćœæ°ćźç°1 version - Latest release: over 2 years ago - 14 downloads last month - 1 maintainer
co2syspy 0.0.1a0
A Python interpretation of CO2SYS1 version - Latest release: over 6 years ago - 1 dependent repositories - 14 downloads last month - 3 stars on GitHub - 1 maintainer
qline
For the calculation of one-dimensional Schroedinger equations2 versions - 297 downloads last month - 1 maintainer
auto-fox 0.10.2
A library for analyzing potential energy surfaces (PESs) and using the resulting PES descriptors ...4 versions - Latest release: almost 2 years ago - 79 downloads last month - 7 stars on GitHub - 2 maintainers
fchic 0.1.1
fchic is a minimal parser for Gaussian 16 formatted checkpoint files.2 versions - Latest release: almost 3 years ago - 1 dependent repositories - 25 downloads last month - 6 stars on GitHub - 1 maintainer
vabene 0.0.5 đ°
Make valid molecular graphs!5 versions - Latest release: about 4 years ago - 1 dependent package - 3 dependent repositories - 362 downloads last month - 21 stars on GitHub - 1 maintainer
pyscience 0.5.0
python science programming4 versions - Latest release: about 5 years ago - 1 dependent repositories - 36 downloads last month - 0 stars on GitHub - 1 maintainer
streamjsme 0.0.3
StreamJSME is a Streamlit component that use JSME to draw 2D molecules and use them on your Strea...2 versions - Latest release: over 1 year ago - 27 downloads last month - 4 stars on GitHub - 1 maintainer
chemeq 0.1.7
Balance chemical equations & calculates molecular weights plus periodic table of elements4 versions - Latest release: about 1 year ago - 1 dependent repositories - 21 downloads last month - 3 stars on GitHub - 1 maintainer
osmolytes 1.3.0
This code attempts to predict the influence of osmolytes on protein stability6 versions - Latest release: over 3 years ago - 1 dependent repositories - 33 downloads last month - 1 stars on GitHub - 1 maintainer
auto-rxn 2024.3.0
Python package for running chemical reactions as defined by "recipe" files.10 versions - Latest release: 2 months ago - 48 downloads last month - 0 stars on GitHub - 1 maintainer
xpl 0.8.5
XPS spectrum analysis12 versions - Latest release: almost 6 years ago - 1 dependent repositories - 70 downloads last month - 1 stars on GitHub - 1 maintainer
pieface 1.1.0
A program for calculating minimum bounding ellipsoids forcrystallographic polyhedra and various r...2 versions - Latest release: almost 7 years ago - 1 dependent repositories - 16 downloads last month - 7 stars on GitHub - 1 maintainer
gradio-molecule2d 0.0.1
Input chemical molecules as smiles strings and visualize them3 versions - Latest release: about 1 month ago - 83 downloads last month - 1 maintainer
ichemphy 0.47
Physics and Chemistry Functions for GSU24 versions - Latest release: over 6 years ago - 1 dependent repositories - 79 downloads last month - 1 maintainer
rdfreader 1.0.2
Read the full contents of CTAB .rdf files in python. Captures RXN and MOL record using RDKit and ...5 versions - Latest release: 10 months ago - 16 downloads last month - 3 stars on GitHub - 1 maintainer
elementy 0.0.18
Interface to data on elements of the periodic table.17 versions - Latest release: 9 months ago - 4 dependent packages - 1 dependent repositories - 200 downloads last month - 5 stars on GitHub - 1 maintainer
pyvaporation 1.2.1
Set of tools for modelling pervaporation processes15 versions - Latest release: over 1 year ago - 45 downloads last month - 71 stars on GitHub - 1 maintainer
pygauss 0.6.0
Python API for analysis and documentation of molecular chemical computations28 versions - Latest release: almost 9 years ago - 2 dependent repositories - 117 downloads last month - 25 stars on GitHub - 1 maintainer
instrumentools 0.1.3
Data processing and plotting scripts for chemistry workflows1 version - Latest release: over 3 years ago - 1 dependent repositories - 7 downloads last month - 3 stars on GitHub - 1 maintainer
pwfn 0.1.1
pwfn is a single-page library to parse .wfn file2 versions - Latest release: almost 3 years ago - 1 dependent repositories - 24 downloads last month - 1 stars on GitHub - 1 maintainer
aseqe 0.3.4
Python API for the Quantum Espresso software2 versions - Latest release: over 3 years ago - 1 dependent repositories - 39 downloads last month - 20 stars on GitHub - 1 maintainer
thermostate 1.4.0
A package to manage thermodynamic states15 versions - Latest release: over 1 year ago - 1 dependent repositories - 117 downloads last month - 10 stars on GitHub - 1 maintainer
fastprop 1.0.1
Fast Molecular Property Prediction with mordredcommunity9 versions - Latest release: about 1 month ago - 223 downloads last month - 7 stars on GitHub - 1 maintainer
Top 9.8% on pypi.org
1 version - Latest release: about 2 years ago - 1 dependent repositories - 134 downloads last month - 178 stars on GitHub - 1 maintainer
espsim 0.0.1
Scoring of shape and ESP similarity with RDKit1 version - Latest release: about 2 years ago - 1 dependent repositories - 134 downloads last month - 178 stars on GitHub - 1 maintainer
bapt 1.1.0
Band alignment plotting tool2 versions - Latest release: about 1 month ago - 1 dependent repositories - 146 downloads last month - 21 stars on GitHub - 1 maintainer
protosearch 2020.5.10
Software for enumerating crystal structure prototypes to by used for active learning exploration ...1 version - Latest release: about 4 years ago - 2 dependent repositories - 9 downloads last month - 1 maintainer
Top 7.5% on pypi.org
2 versions - Latest release: over 8 years ago - 8 dependent repositories - 781 downloads last month - 109 stars on GitHub - 1 maintainer
cirpy 1.0.2
Python wrapper for the NCI Chemical Identifier Resolver (CIR).2 versions - Latest release: over 8 years ago - 8 dependent repositories - 781 downloads last month - 109 stars on GitHub - 1 maintainer
unlocknn 2.0.3
Uncertainty quantification for neural network models of chemical systems.3 versions - Latest release: almost 2 years ago - 1 dependent repositories - 39 downloads last month - 21 stars on GitHub - 1 maintainer
geometrical-parameter 1.0.1
['', 'Geometrical_Parameters', 'Geometrical parameters from xyz files. ', '', 'To know how to use...3 versions - Latest release: over 1 year ago - 18 downloads last month - 1 stars on GitHub - 1 maintainer
tesliper 0.9.3
a package for batch processing of spectra-related Gaussian output files7 versions - Latest release: about 2 years ago - 1 dependent repositories - 59 downloads last month - 6 stars on GitHub - 1 maintainer
fasma 0.0.1
Analyzer for computational chemistry outputs1 version - Latest release: 10 months ago - 10 downloads last month - 1 stars on GitHub - 1 maintainer
chemfiles 0.10.4
Read and write computational chemistry files9 versions - Latest release: about 1 year ago - 3 dependent packages - 3 dependent repositories - 1.32 thousand downloads last month - 3 stars on GitHub - 1 maintainer
butchertableau 1.0.9
Calculates the butcher tableau for a given order.8 versions - Latest release: over 2 years ago - 1 dependent repositories - 43 downloads last month - 0 stars on GitHub - 1 maintainer
django-valem 0.1.14
A collection of Django apps defining data models for managing chemical species, reactions and dat...13 versions - Latest release: 8 months ago - 1 dependent repositories - 103 downloads last month - 0 stars on GitHub - 1 maintainer
global-chem-extensions 1.0.3 đ°
Extensions for functionality for global chem138 versions - Latest release: almost 2 years ago - 1 dependent package - 1 dependent repositories - 841 downloads last month - 2 stars on GitHub - 1 maintainer
retroapi 0.8.2
A wrap retroapi package for retrosynthesis routes and exploring reaction conditions8 versions - Latest release: about 1 month ago - 187 downloads last month - 0 stars on GitHub - 1 maintainer
specio 0.1.0
specio: Python input/output for spectroscopic files.2 versions - Latest release: over 6 years ago - 1 dependent repositories - 87 downloads last month - 19 stars on GitHub - 1 maintainer
chemxls 0.0.1
chemxls is a python & tk application for creating xls files (spreadsheets) bases on computational...5 versions - Latest release: over 3 years ago - 27 downloads last month - 19 stars on GitHub - 1 maintainer
pointgroup 0.4.1
pointgroup module5 versions - Latest release: 12 months ago - 394 downloads last month - 5 stars on GitHub - 1 maintainer
periodic2023 2.2.1
A periodic table API.3 versions - Latest release: over 1 year ago - 11 downloads last month - 0 stars on GitHub - 1 maintainer
lammps-helper 0.1.4
Helps with LAMMPS input/output3 versions - Latest release: almost 4 years ago - 1 dependent repositories - 20 downloads last month - 4 stars on GitHub - 1 maintainer
chemispy 1.1.2
A library for using chemistry in python11 versions - Latest release: over 2 years ago - 1 dependent repositories - 46 downloads last month - 28 stars on GitHub - 1 maintainer
findi-descent 0.1.0
FinDi: Finite Difference Gradient Descent can optimize any function, including the ones without a...1 version - Latest release: about 1 year ago - 7 downloads last month - 0 stars on GitHub - 1 maintainer
pymsym 0.3.4
libmsym python binding2 versions - Latest release: about 1 month ago - 262 downloads last month - 4 stars on GitHub - 1 maintainer
thermopot 1.1.1
Software for ab-initio thermodynamic modelling of material formation and decomposition.4 versions - Latest release: 6 months ago - 1 dependent repositories - 39 downloads last month - 11 stars on GitHub - 1 maintainer
biolookup 0.2.0
Get metadata and ontological information about all biomedical entities.4 versions - Latest release: almost 2 years ago - 1 dependent repositories - 32 downloads last month - 3 stars on GitHub - 1 maintainer
kinbot 2.2.1
Automated reaction kinetics for gas-phase species4 versions - Latest release: 11 months ago - 24 downloads last month - 44 stars on GitHub - 3 maintainers
element-coder 0.0.8
Encode chemical elements numerically and decode numerical representations of elements.8 versions - Latest release: over 1 year ago - 3 dependent packages - 1 dependent repositories - 247 downloads last month - 9 stars on GitHub - 1 maintainer
pycea 0.0.2
pycea is a modern Python wrapper for the NASA CEA code.3 versions - Latest release: over 1 year ago - 1 dependent repositories - 233 downloads last month - 4 stars on GitHub - 1 maintainer
streamm 0.3.2
The Simulation Toolkit for Renewable Energy and Advanced Materials Modeling (STREAMM)1 version - Latest release: over 6 years ago - 1 dependent repositories - 9 downloads last month - 1 maintainer
gmxbatch 0.0.2.dev0
Python tools for writing GROMACS batch scripts1 version - Latest release: about 4 years ago - 1 dependent repositories - 12 downloads last month - 2 stars on GitLab.com - 1 maintainer
chemmltoolkit 0.1.1.dev9
Useful functionality for machine learning in chemistry90 versions - Latest release: over 2 years ago - 1 dependent repositories - 398 downloads last month - 2 stars on GitHub - 1 maintainer
chemconda 0.2.4
Install Conda and add ipykernel easily on Jupyter Notebook/Lab.16 versions - Latest release: about 3 years ago - 1 dependent repositories - 36 downloads last month - 0 stars on GitHub - 1 maintainer
pycollisiondb 0.1.5
A package for interacting with CollisionDB5 versions - Latest release: 8 months ago - 29 downloads last month - 2 stars on GitHub - 1 maintainer
khipu-metabolomics 2.0.0
Common utilities for interpreting mass spectrometry data30 versions - Latest release: about 1 month ago - 1 dependent package - 492 downloads last month - 4 stars on GitHub - 1 maintainer
example-pkg-dejac001 0.0.1
Distillation for Chemical Engineers1 version - Latest release: about 4 years ago - 1 dependent repositories - 12 downloads last month - 19 stars on GitHub - 1 maintainer
Top 7.0% on pypi.org
16 versions - Latest release: over 1 year ago - 4 dependent packages - 4 dependent repositories - 630 downloads last month - 89 stars on GitHub - 1 maintainer
pyabel 0.9.0
A Python package for forward and inverse Abel transforms16 versions - Latest release: over 1 year ago - 4 dependent packages - 4 dependent repositories - 630 downloads last month - 89 stars on GitHub - 1 maintainer
palmiche 0.0.0a4
A python package for automation of MD simulations1 version - Latest release: over 1 year ago - 11 downloads last month - 0 stars on GitHub - 1 maintainer
anianimator 0.2.2
ANIAnimator makes the GIF file from a given chemical ANI file5 versions - Latest release: over 1 year ago - 79 downloads last month - 0 stars on GitHub - 1 maintainer
py-perceptabat-cv 1.2.2
Python wrapper and API for ACD/Percepta Batch with parallel processing support3 versions - Latest release: over 3 years ago - 1 dependent repositories - 15 downloads last month - 3 stars on GitHub - 1 maintainer
ml4chem 0.0.9
Machine learning for chemistry and materials.10 versions - Latest release: about 4 years ago - 1 dependent repositories - 52 downloads last month - 92 stars on GitHub - 1 maintainer
popmodel 0.4.0
Model molecular excited state populations over time7 versions - Latest release: about 8 years ago - 2 dependent repositories - 48 downloads last month - 0 stars on GitHub - 1 maintainer
adcc 0.15.17
adcc: Seamlessly connect your host program to ADC26 versions - Latest release: 12 months ago - 1 dependent repositories - 108 downloads last month - 30 stars on GitHub - 1 maintainer
ph-diagrams 0.3.3 đ°
Python package to plot pH diagrams3 versions - Latest release: almost 2 years ago - 17 downloads last month - 4 stars on GitHub - 1 maintainer
bio2bel-chebi 0.2.1
A package for converting ChEBI to BEL12 versions - Latest release: over 5 years ago - 1 dependent repositories - 119 downloads last month - 1 stars on GitHub - 2 maintainers
materials 0.1.5 đ°
Density, magnetic permeability etc. for a range of materials.6 versions - Latest release: over 6 years ago - 6 dependent repositories - 369 downloads last month - 8 stars on GitHub - 1 maintainer
xenoponics 0.0.3
Tools and scripts to run hydroponics systems in a smarter way.2 versions - Latest release: about 2 years ago - 1 dependent repositories - 41 downloads last month - 1 stars on GitHub - 1 maintainer
mol2chemfigpy3 1.5.9
python3 version of mol2chemfig12 versions - Latest release: 4 months ago - 1 dependent repositories - 152 downloads last month - 17 stars on GitHub - 1 maintainer
data-cat 0.7.2
A databasing framework for the Compound Attachment Tools package (CAT).3 versions - Latest release: over 2 years ago - 1 dependent repositories - 30 downloads last month - 0 stars on GitHub - 2 maintainers
moldrug 3.7.2
MolDrug (from Molecule to Drug) is a python package for drug-oriented optimization on the chemica...34 versions - Latest release: 4 months ago - 1 dependent repositories - 88 downloads last month - 10 stars on GitHub - 1 maintainer
pysolution 0.0.2
Computes details of solution for modeling purposes18 versions - Latest release: over 2 years ago - 1 dependent repositories - 72 downloads last month - 0 stars on GitHub - 1 maintainer
geomm 0.2.1
A simple no-nonsense library for computing common geometry on macromolecular systems.11 versions - Latest release: about 1 year ago - 4 dependent repositories - 105 downloads last month - 4 stars on GitHub - 2 maintainers
pyjdx 0.0.1
A reader of JCAMP-DX spectral data files2 versions - Latest release: almost 9 years ago - 2 dependent repositories - 23 downloads last month - 3 stars on GitHub - 1 maintainer
thermopyle 0.7.2
Creation of Thermodynamic Surfaces using CoolProp4 versions - Latest release: over 5 years ago - 1 dependent repositories - 42 downloads last month - 4 stars on GitHub - 1 maintainer
mechasvg 0.1.1
mechaSVG is a python & tk application for creating good-looking energy profile diagrams as Scalab...13 versions - Latest release: over 3 years ago - 1 dependent repositories - 118 downloads last month - 58 stars on GitHub - 1 maintainer
pycrystaltools 1.0.0
Python tools for the CRYSTAL software1 version - Latest release: over 2 years ago - 1 dependent repositories - 9 downloads last month - 1 maintainer
Related Keywords
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