pypi.org "chemistry" keyword
View the packages on the pypi.org package registry that are tagged with the "chemistry" keyword.
pibronic 0.3
Quantum Mechanical Computational Package3 versions - Latest release: over 6 years ago - 1 dependent repositories - 133 downloads last month - 4 stars on GitHub - 1 maintainer
fastprop 1.1.1
Fast Molecular Property Prediction with mordredcommunity15 versions - Latest release: about 1 month ago - 986 downloads last month - 22 stars on GitHub - 1 maintainer
piro 2023.4.24
piro is software designed to assist in planning of synthesis pathways for inorganics8 versions - Latest release: almost 2 years ago - 1 dependent repositories - 392 downloads last month - 1 maintainer
tencirchem-ng 2024.10
Efficient quantum computational chemistry based on TensorCircuit1 version - Latest release: 5 months ago - 69 downloads last month - 3 stars on GitHub - 1 maintainer
Top 1.7% on pypi.org
33 versions - Latest release: 2 months ago - 23 dependent packages - 69 dependent repositories - 65.6 thousand downloads last month - 71 stars on GitHub - 8 maintainers
openfermion 1.7.0
The electronic structure package for quantum computers.33 versions - Latest release: 2 months ago - 23 dependent packages - 69 dependent repositories - 65.6 thousand downloads last month - 71 stars on GitHub - 8 maintainers
Top 7.1% on pypi.org
71 versions - Latest release: over 4 years ago - 5 dependent repositories - 3.55 thousand downloads last month - 130 stars on GitHub - 5 maintainers
beep 2020.9.29
beep is a python package supporting Battery Estimation and Early Prediction of battery cycle life.71 versions - Latest release: over 4 years ago - 5 dependent repositories - 3.55 thousand downloads last month - 130 stars on GitHub - 5 maintainers
Top 9.8% on pypi.org
145 versions - Latest release: 16 days ago - 2 dependent repositories - 4 thousand downloads last month - 87 stars on GitHub - 1 maintainer
cellpy 1.0.2
Extract and manipulate data from battery data testers.145 versions - Latest release: 16 days ago - 2 dependent repositories - 4 thousand downloads last month - 87 stars on GitHub - 1 maintainer
py-smps 2.0.0
A simple python library to import and visualize data from particle sizing instruments.9 versions - Latest release: about 3 years ago - 1 dependent repositories - 363 downloads last month - 29 stars on GitHub - 1 maintainer
opem 1.4 💰
Open Source PEM Cell Simulation Tool14 versions - Latest release: about 1 year ago - 1 dependent package - 1 dependent repositories - 697 downloads last month - 186 stars on GitHub - 1 maintainer
pyco2sys 1.8.3
PyCO2SYS: marine carbonate system calculations in Python26 versions - Latest release: about 1 year ago - 1 dependent repositories - 1.77 thousand downloads last month - 51 stars on GitHub - 1 maintainer
cbsyst 0.4.9
Tools for calculating ocean C and B chemistry.18 versions - Latest release: about 1 year ago - 1 dependent repositories - 3.52 thousand downloads last month - 27 stars on GitHub - 1 maintainer
gopem 0.8 💰
GOPEM is a graphical user interface of OPEM4 versions - Latest release: about 1 year ago - 1 dependent repositories - 219 downloads last month - 31 stars on GitHub - 1 maintainer
Top 3.0% on pypi.org
63 versions - Latest release: about 1 month ago - 11 dependent packages - 16 dependent repositories - 25.1 thousand downloads last month - 592 stars on GitHub - 1 maintainer
thermo 0.4.2
Chemical properties component of Chemical Engineering Design Library (ChEDL)63 versions - Latest release: about 1 month ago - 11 dependent packages - 16 dependent repositories - 25.1 thousand downloads last month - 592 stars on GitHub - 1 maintainer
gptchem 0.0.5
Use GPT-3 to solve chemistry problems4 versions - Latest release: over 1 year ago - 1 dependent repositories - 168 downloads last month - 250 stars on GitHub - 1 maintainer
auger-oca 2.0.0
An Auger tool based on the one-center approximatio to be used with OpenMolcas3 versions - Latest release: about 2 years ago - 64 downloads last month - 85 stars on gitlab.com - 1 maintainer
csm 1.3.1 💰
The Continuous Symmetry Measure2 versions - Latest release: over 2 years ago - 296 downloads last month - 1,002 stars on GitHub - 4 maintainers
periodicelements 1.0
Periodic Table Elements short description1 version - Latest release: about 8 years ago - 1 dependent repositories - 81 downloads last month - 6 stars on GitHub - 1 maintainer
Top 1.7% on pypi.org
51 versions - Latest release: about 1 month ago - 34 dependent packages - 47 dependent repositories - 77.1 thousand downloads last month - 1,316 stars on GitHub - 4 maintainers
mdanalysis 2.9.0
An object-oriented toolkit to analyze molecular dynamics trajectories.51 versions - Latest release: about 1 month ago - 34 dependent packages - 47 dependent repositories - 77.1 thousand downloads last month - 1,316 stars on GitHub - 4 maintainers
kinbot 2.2.4
Automated reaction kinetics for gas-phase species8 versions - Latest release: about 1 month ago - 458 downloads last month - 44 stars on GitHub - 2 maintainers
apdft 2019.12.2
APDFT calculates quantumchemical results for many molecules at once.4 versions - Latest release: over 5 years ago - 183 downloads last month - 14 stars on GitHub - 1 maintainer
pynta-flow 1.1.1
An automated workflow for reaction path exploration on metallic surfaces2 versions - Latest release: almost 4 years ago - 1 dependent repositories - 105 downloads last month - 36 stars on GitHub - 1 maintainer
molecule-ll 0.1.2
Log likelihood estimation of molecules.1 version - Latest release: about 1 year ago - 295 downloads last month - 3 stars on GitHub - 1 maintainer
mgktools 3.1.0
Marginalized Graph Kernel Library for Molecular Property Prediction24 versions - Latest release: 3 months ago - 1 dependent package - 1 dependent repositories - 805 downloads last month - 0 stars on GitHub - 1 maintainer
torch_sim_atomistic 0.2.0
A pytorch toolkit for calculating material properties using MLIPs2 versions - Latest release: 5 days ago - 281 downloads last month - 194 stars on GitHub - 1 maintainer
Top 8.4% on pypi.org
24 versions - Latest release: 6 months ago - 3 dependent packages - 3 dependent repositories - 1.54 thousand downloads last month - 34 stars on GitHub - 1 maintainer
pymassspec 2.5.0 💰
Python Toolkit for Mass Spectrometry24 versions - Latest release: 6 months ago - 3 dependent packages - 3 dependent repositories - 1.54 thousand downloads last month - 34 stars on GitHub - 1 maintainer
rsc-on-this-day 0.4.0 💰
Displays Royal Society of Chemistry "On This Day" facts.6 versions - Latest release: almost 4 years ago - 1 dependent repositories - 203 downloads last month - 0 stars on GitHub - 1 maintainer
pyms-nist-search 0.7.2 💰
PyMassSpec extension for searching mass spectra using NIST's Mass Spectrum Search Engine.49 versions - Latest release: 5 months ago - 2 dependent packages - 1 dependent repositories - 11.8 thousand downloads last month - 20 stars on GitHub - 1 maintainer
msp2lib 0.1.3 💰
Convert an MSP file representing one or more Mass Spectra to a NIST MS Search user library.1 version - Latest release: almost 5 years ago - 1 dependent repositories - 52 downloads last month - 1 stars on GitHub - 1 maintainer
chemistry-tools 1.1.1 💰
Python tools for analysis of chemical compounds.25 versions - Latest release: 10 months ago - 2 dependent packages - 4 dependent repositories - 2.87 thousand downloads last month - 0 stars on GitHub - 1 maintainer
pymassspec-plot 0.2.0 💰
Plotting extension for PyMassSpec.3 versions - Latest release: over 2 years ago - 131 downloads last month - 0 stars on GitHub - 1 maintainer
mlconfgen 0.0.1a3
Shape-constrained molecule generation via Equivariant Diffusion and GCN3 versions - Latest release: 2 days ago
chanim 1.0.2
Manim extension for making chemistry videos8 versions - Latest release: over 3 years ago - 2 dependent repositories - 419 downloads last month - 157 stars on GitHub - 1 maintainer
fasma 0.0.1
Analyzer for computational chemistry outputs1 version - Latest release: over 1 year ago - 47 downloads last month - 2 stars on GitHub - 1 maintainer
Top 0.7% on pypi.org
33 versions - Latest release: 8 days ago - 315 dependent packages - 710 dependent repositories - 404 thousand downloads last month - 451 stars on gitlab.com - 3 maintainers
ase 3.25.0
Atomic Simulation Environment33 versions - Latest release: 8 days ago - 315 dependent packages - 710 dependent repositories - 404 thousand downloads last month - 451 stars on gitlab.com - 3 maintainers
tcutility 0.16.1
Utility package for working with AMS/ADF within the Theoretical Chemistry group at the Vrije Univ...52 versions - Latest release: 18 days ago - 1.51 thousand downloads last month - 7 stars on GitHub - 2 maintainers
twinbooster 0.3.1
Python package for TwinBooster: Synergising Chemical Structures and Bioassay Descriptions for Enh...14 versions - Latest release: about 1 year ago - 661 downloads last month - 5 stars on GitHub - 1 maintainer
Top 3.3% on pypi.org
72 versions - Latest release: 19 days ago - 5 dependent packages - 12 dependent repositories - 28.8 thousand downloads last month - 930 stars on GitHub - 3 maintainers
pytdc 1.1.15
Therapeutics Commons72 versions - Latest release: 19 days ago - 5 dependent packages - 12 dependent repositories - 28.8 thousand downloads last month - 930 stars on GitHub - 3 maintainers
pygtop 2.1.5
A Python wrapper for the Guide to PHARMACOLOGY API. It provides a Python interface for access to...16 versions - Latest release: over 1 year ago - 2 dependent repositories - 343 downloads last month - 2 maintainers
chem-mat-database 1.0.0
Command Line Interface for projects1 version - Latest release: 3 months ago - 54 downloads last month - 0 stars on GitHub - 1 maintainer
molvoxel 0.1.3
MolVoxel:Easy-to-Use Molecular Voxelization Tool5 versions - Latest release: over 1 year ago - 261 downloads last month - 7 stars on GitHub - 1 maintainer
moldrug 3.7.3
moldrug is a python package for drug-oriented optimization on the chemical space.35 versions - Latest release: 10 months ago - 1 dependent repositories - 902 downloads last month - 30 stars on GitHub - 1 maintainer
codechembook 1.1.0
Companion package to 'Coding for Chemists' containing helpful functions for common tasks.5 versions - Latest release: 1 day ago - 213 downloads last month - 1 maintainer
Top 9.6% on pypi.org
11 versions - Latest release: about 5 years ago - 4 dependent packages - 4 dependent repositories - 1.12 thousand downloads last month - 21 stars on GitHub - 1 maintainer
libchebipy 1.0.10
libChEBIpy: a Python API for accessing the ChEBI database11 versions - Latest release: about 5 years ago - 4 dependent packages - 4 dependent repositories - 1.12 thousand downloads last month - 21 stars on GitHub - 1 maintainer
cheminventory 0.2.3
A CLI and SDK for ChemInventory5 versions - Latest release: almost 6 years ago - 2 dependent repositories - 145 downloads last month - 4 stars on GitHub - 1 maintainer
pychemy 0.5.0
Helpers for handling chemical formulas in Python5 versions - Latest release: about 6 years ago - 2 dependent repositories - 176 downloads last month - 5 stars on GitHub - 2 maintainers
cmislib-maykin 0.7.4
Apache Chemistry CMIS client library for Python4 versions - Latest release: almost 6 years ago - 1 dependent package - 1 dependent repositories - 3.4 thousand downloads last month - 10 stars on GitHub - 2 maintainers
theverse 0.1.1 💰
Find properties of objects in our universe (and others) without leaving Python2 versions - Latest release: almost 5 years ago - 1 dependent repositories - 95 downloads last month - 1 stars on GitHub - 1 maintainer
Top 4.6% on pypi.org
40 versions - Latest release: about 1 month ago - 3 dependent packages - 10 dependent repositories - 3.25 thousand downloads last month - 220 stars on GitHub - 2 maintainers
sumo 2.3.11
Heavy weight plotting tools for ab initio solid-state calculations40 versions - Latest release: about 1 month ago - 3 dependent packages - 10 dependent repositories - 3.25 thousand downloads last month - 220 stars on GitHub - 2 maintainers
Top 9.9% on pypi.org
2 versions - Latest release: almost 13 years ago - 6 dependent repositories - 113 downloads last month - 17 stars on GitHub - 1 maintainer
periodic 2.1.1
A periodic table API.2 versions - Latest release: almost 13 years ago - 6 dependent repositories - 113 downloads last month - 17 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: almost 3 years ago - 1 dependent package - 7 dependent repositories - 693 downloads last month - 3 stars on GitHub - 1 maintainer
moffragmentor 0.0.6
Splits MOFs into metal nodes and linkers.7 versions - Latest release: over 2 years ago - 1 dependent package - 1 dependent repositories - 274 downloads last month - 22 stars on GitHub - 1 maintainer
amethyst-rdkit 1.1
An analogue generator.2 versions - Latest release: 10 months ago - 95 downloads last month - 0 stars on GitHub - 1 maintainer
panthera 0.5.2
Package for calculating thermochemistry with anharmonic corrections1 version - Latest release: over 3 years ago - 1 dependent repositories - 44 downloads last month - 5 stars on GitHub - 1 maintainer
rxn-onmt-models 1.1.0
Training of OpenNMT-based RXN models3 versions - Latest release: over 1 year ago - 1 dependent package - 145 downloads last month - 1 stars on GitHub - 3 maintainers
qiskit-nature-pyscf 0.4.0
Qiskit Nature PySCF: Third-party integration plugin of Qiskit Nature + PySCF.5 versions - Latest release: about 1 year ago - 1 dependent repositories - 410 downloads last month - 19 stars on GitHub - 1 maintainer
termfactory 1.0
A python package for generating LaTeX and python code for evaluating residual terms2 versions - Latest release: almost 3 years ago - 107 downloads last month - 2 stars on GitHub - 1 maintainer
cyc-pep-perm 0.1.2
Python package to predict membrane permeability of cyclic peptides.4 versions - Latest release: 7 months ago - 151 downloads last month - 1 maintainer
global-chem-extensions 1.0.3 💰
Extensions for functionality for global chem138 versions - Latest release: over 2 years ago - 1 dependent package - 1 dependent repositories - 2.38 thousand downloads last month - 2 stars on GitHub - 1 maintainer
glycorender 0.1.3
A bespoke SVG to PDF/PNG renderer for the GlycoDraw platform4 versions - Latest release: 3 days ago - 305 downloads last month - 0 stars on GitHub - 1 maintainer
solvation-analysis 0.4.1
A toolkit to analyze solvation structure in molecular dynamics trajectories.15 versions - Latest release: 9 months ago - 1 dependent repositories - 1.89 thousand downloads last month - 49 stars on GitHub - 1 maintainer
molz 0.1.2
Molecular analysis tool2 versions - Latest release: over 4 years ago - 1 dependent repositories - 94 downloads last month - 9 stars on GitHub - 1 maintainer
navicat-mikimo 1.0.1
microkinetic modeling code for homogeneous catalytic reactions2 versions - Latest release: 9 months ago - 101 downloads last month - 8 stars on GitHub - 1 maintainer
carbonpy 0.52 💰
A Python package which gives IUPAC names of chemical compounds, classifies them and more.1 version - Latest release: almost 5 years ago - 1 dependent repositories - 405 downloads last month - 15 stars on GitHub - 1 maintainer
atomdriver-qc 0.1.4
An standardized interface to QM Codes5 versions - Latest release: about 1 month ago - 311 downloads last month - 2 stars on gitlab.com - 1 maintainer
sage-lib 0.1.1
A library for advanced scientific calculations and visualization157 versions - Latest release: over 1 year ago - 4.48 thousand downloads last month - 1 maintainer
Top 8.5% on pypi.org
151 versions - Latest release: about 2 months ago - 2 dependent repositories - 2.74 thousand downloads last month - 345 stars on GitHub - 1 maintainer
bingo-elastic 1.30.0
Cartridge that provides fast, scalable, and efficient storage and searching solution for chemical...151 versions - Latest release: about 2 months ago - 2 dependent repositories - 2.74 thousand downloads last month - 345 stars on GitHub - 1 maintainer
Top 3.9% on pypi.org
154 versions - Latest release: about 2 months ago - 5 dependent packages - 7 dependent repositories - 19.6 thousand downloads last month - 345 stars on GitHub - 1 maintainer
epam.indigo 1.30.0
Indigo universal cheminformatics toolkit154 versions - Latest release: about 2 months ago - 5 dependent packages - 7 dependent repositories - 19.6 thousand downloads last month - 345 stars on GitHub - 1 maintainer
pymopac 0.0.0
a python wrapper to interact with the semiempirical quantum chemistry program MOPAC6 versions - Latest release: 10 months ago - 206 downloads last month - 1 stars on GitHub - 1 maintainer
xtp-job-control 0.1.1
Workflow engine to use the VOTCA-XTP library2 versions - Latest release: about 6 years ago - 1 dependent repositories - 91 downloads last month - 0 stars on GitHub - 1 maintainer
Top 8.8% on pypi.org
11 versions - Latest release: 2 months ago - 4 dependent packages - 3 dependent repositories - 717 downloads last month - 59 stars on GitHub - 1 maintainer
phreeqpython 1.5.4
Vitens viphreeqc wrapper and utilities11 versions - Latest release: 2 months ago - 4 dependent packages - 3 dependent repositories - 717 downloads last month - 59 stars on GitHub - 1 maintainer
conformer-qc 0.2.1
Molecular geometry library7 versions - Latest release: about 1 month ago - 405 downloads last month - 1 stars on gitlab.com - 1 maintainer
tangelo-gc 0.4.3
Tangelo is an open-source Python package maintained by Good Chemistry Company, focusing on the de...10 versions - Latest release: 10 months ago - 385 downloads last month - 121 stars on GitHub - 2 maintainers
massivechem 6.0
MASSIVEChem is a pip-installable package for analytical chemistry. It simulates molecule mass spe...24 versions - Latest release: 11 months ago - 806 downloads last month - 9 stars on GitHub - 2 maintainers
pygauss 0.6.0
Python API for analysis and documentation of molecular chemical computations28 versions - Latest release: over 9 years ago - 2 dependent repositories - 611 downloads last month - 26 stars on GitHub - 1 maintainer
pyxrdspec 0.0.1
Tool for plotting XRD from the CRYSTAL software1 version - Latest release: about 3 years ago - 1 dependent repositories - 48 downloads last month - 1 maintainer
vaspy 0.8.12
A pure Python library designed to make it easy and quick to manipulate VASP files19 versions - Latest release: about 6 years ago - 1 dependent repositories - 510 downloads last month - 261 stars on GitHub - 1 maintainer
aarontools 1.1
Tools for measuring and manipulating molecular structures21 versions - Latest release: 2 months ago - 1 dependent repositories - 1.33 thousand downloads last month - 38 stars on GitHub - 1 maintainer
mol2scad 1.1.0
A script to turn molecular coordinates files into SCAD files2 versions - Latest release: about 4 years ago - 1 dependent repositories - 93 downloads last month - 0 stars on GitHub - 1 maintainer
optrs 0.1.1
Molecular molecule optimization with forcefields2 versions - Latest release: over 1 year ago - 1 dependent package - 1 dependent repositories - 388 downloads last month - 12 stars on GitHub - 1 maintainer
geomepy 1.0.1
A program to manipulate molecular geometries7 versions - Latest release: about 7 years ago - 1 dependent repositories - 194 downloads last month - 0 stars on GitHub - 1 maintainer
gaussparse 1.3.7
GaussParse is a python package to parse Gaussian output files.13 versions - Latest release: 13 days ago - 1.42 thousand downloads last month - 1 stars on GitHub - 1 maintainer
pyjdx 0.0.1
A reader of JCAMP-DX spectral data files2 versions - Latest release: over 9 years ago - 2 dependent repositories - 105 downloads last month - 3 stars on GitHub - 1 maintainer
Top 2.8% on pypi.org
12 versions - Latest release: 4 months ago - 6 dependent packages - 19 dependent repositories - 29.7 thousand downloads last month - 556 stars on GitHub - 3 maintainers
cantera 3.1.0 💰
Cantera is an open-source suite of tools for problems involving chemical kinetics, thermodynamics...12 versions - Latest release: 4 months ago - 6 dependent packages - 19 dependent repositories - 29.7 thousand downloads last month - 556 stars on GitHub - 3 maintainers
retroapi 0.8.10
A wrap retroapi package for retrosynthesis routes and exploring reaction conditions8 versions - Latest release: 12 months ago - 284 downloads last month - 0 stars on GitHub - 1 maintainer
molecular3dlengthdescriptors 1.1.0
A 3D conformational based molecular descriptor set.4 versions - Latest release: almost 4 years ago - 1 dependent repositories - 104 downloads last month - 6 stars on GitHub - 1 maintainer
pyqtst 2.0.7
Software package for calculating chemical reaction rate constant by using transition state theory8 versions - Latest release: almost 5 years ago - 1 dependent repositories - 432 downloads last month - 6 stars on GitHub - 1 maintainer
fragment-qc 0.5.0
A Fragmentation Framework5 versions - Latest release: about 1 month ago - 282 downloads last month - 5 stars on gitlab.com - 1 maintainer
atomix 0.01
Chemical Calculator1 version - Latest release: over 1 year ago - 1 dependent repositories - 1 stars on GitHub - 1 maintainer
camsai-standards 2024.12.13.post1
CAMSAI standards3 versions - Latest release: 4 months ago - 158 downloads last month - 1 stars on GitHub - 1 maintainer
carbspec 0.0.2
Tools for calculating pH and Alkalinity from spectrophotometric data.2 versions - Latest release: about 1 year ago - 1 dependent repositories - 99 downloads last month - 1 stars on GitHub - 1 maintainer
pyriodic-table 1.0.1
A package which provides data on the Periodic Table of Elements.2 versions - Latest release: over 2 years ago - 106 downloads last month - 1 stars on GitHub - 1 maintainer
polyatomic-complexes 2.0.0
Representations of atomistic systems.8 versions - Latest release: 3 months ago - 218 downloads last month - 1 stars on GitHub - 1 maintainer
mh-utils 0.2.2 💰
Utilities for handing ancillary files produced by MassHunter.7 versions - Latest release: about 4 years ago - 1 dependent repositories - 371 downloads last month - 4 stars on GitHub - 1 maintainer
penguins 0.5.2
Penguins: an ENjoyable Gateway to Unpacking and Illustrating NMR Spectra12 versions - Latest release: about 1 year ago - 1 dependent repositories - 528 downloads last month - 5 stars on GitHub - 1 maintainer
molar 0.4.5
"A database to store chemical data"23 versions - Latest release: about 2 years ago - 1 dependent repositories - 351 downloads last month - 10 stars on GitHub - 1 maintainer
fplore 0.6.1
FPLO run evaluation10 versions - Latest release: 2 months ago - 1 dependent repositories - 1.23 thousand downloads last month - 2 stars on GitHub - 1 maintainer
stoichiograph 0.1.2
Spell words with elemental symbols from the periodic table ("He", "Cu", etc).3 versions - Latest release: almost 8 years ago - 1 dependent repositories - 123 downloads last month - 42 stars on GitHub - 1 maintainer
mlchem 0.0.0
Machine learning for chemistry1 version - Latest release: about 6 years ago - 1 dependent repositories - 52 downloads last month - 95 stars on GitHub - 1 maintainer
pubchemprops 0.1.1
This is a simple wrapper for PubChem PUG REST API that helps to get various information from PubChem2 versions - Latest release: over 7 years ago - 1 dependent repositories - 69 downloads last month - 20 stars on GitHub - 1 maintainer
deepchem-nightly 2.3.0
Deep learning models for drug discovery, quantum chemistry, and the life sciences.33 versions - Latest release: almost 5 years ago - 1 dependent repositories - 674 downloads last month - 5,899 stars on GitHub - 1 maintainer
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