pypi.org "compchem" keyword
bblean 0.13.0
BitBirch-Lean Python package25 versions - Latest release: about 4 hours ago - 1.16 thousand downloads last month - 132 stars on GitHub - 2 maintainers
rgpycrumbs 1.14.0
A dispatcher-based analytical and computational suite for chemical physics62 versions - Latest release: 2 days ago - 670 downloads last month - 4 stars on GitHub - 1 maintainer
pyssian 1.1.1
Parser Library for Gaussian Files3 versions - Latest release: over 1 year ago - 1 dependent repositories - 15 downloads last month - 20 stars on GitHub - 1 maintainer
funsies 0.8.1
Funsies is a library to build and execution engine for reproducible, composable and data-persiste...4 versions - Latest release: about 5 years ago - 1 dependent repositories - 51 downloads last month - 42 stars on GitHub - 1 maintainer
xyzgraph 1.7.0
Molecular Graph Construction from Cartesian Coordinates.34 versions - Latest release: 1 day ago - 5.74 thousand downloads last month - 22 stars on GitHub - 1 maintainer
chemparseplot 1.14.0
Parsers and plotting tools for computational chemistry46 versions - Latest release: 2 days ago - 358 downloads last month - 3 stars on GitHub - 1 maintainer
Top 9.9% on pypi.org
16 versions - Latest release: 15 days ago - 4 dependent repositories - 1.09 thousand downloads last month - 690 stars on GitHub - 4 maintainers
avogadro 2.1.0 💰
Avogadro provides analysis and data processing useful in computational chemistry, molecular model...16 versions - Latest release: 15 days ago - 4 dependent repositories - 1.09 thousand downloads last month - 690 stars on GitHub - 4 maintainers
aarontools 1.1
Tools for measuring and manipulating molecular structures21 versions - Latest release: almost 2 years ago - 1 dependent repositories - 275 downloads last month - 63 stars on GitHub - 1 maintainer
goodvibes 4.4.0
A python program to compute corrections to thermochemical data from frequency calculations13 versions - Latest release: about 2 months ago - 2 dependent packages - 1 dependent repositories - 21 thousand downloads last month - 179 stars on GitHub - 1 maintainer
kinisot 2.6.0
Kinetic and equilibrium isotope effects from computed Hessians5 versions - Latest release: about 1 month ago - 1 dependent repositories - 252 downloads last month - 24 stars on GitHub - 1 maintainer
xyzrender 0.3.8
Publication-quality molecular graphics.12 versions - Latest release: 4 months ago - 3.14 thousand downloads last month - 621 stars on GitHub - 1 maintainer
graphrc 1.3.8
Internal Coordinate Analysis of Vibrational Modes.4 versions - Latest release: 25 days ago - 5.32 thousand downloads last month - 34 stars on GitHub - 1 maintainer
chemdiagrams 0.5.6
Publication-quality reaction energy diagrams for computational chemistry16 versions - Latest release: 4 months ago - 77 downloads last month - 90 stars on GitHub - 1 maintainer
complax 1.1.2
A Python tool for automating microsolvation and geometry optimization using xTB.4 versions - Latest release: 2 months ago - 149 downloads last month - 0 stars on GitHub - 1 maintainer
pyssianutils 1.0.2
A CLI with utils for everyday tasks in CompChem developed with pyssian3 versions - Latest release: about 1 year ago - 16 downloads last month - 4 stars on GitHub - 1 maintainer
navicat-volcanic 1.3.3
Modular Analysis of Representative Conformers13 versions - Latest release: almost 3 years ago - 1 dependent package - 28 downloads last month - 15 stars on GitHub - 1 maintainer
dbstep 2.2.0
DFT-Based Steric Parameters9 versions - Latest release: about 1 month ago - 2 dependent packages - 1 dependent repositories - 624 downloads last month - 64 stars on GitHub - 1 maintainer
plotprofile 2.0.0
Plot reaction profiles with customizable curves and labels12 versions - Latest release: 4 months ago - 182 downloads last month - 12 stars on GitHub - 1 maintainer
pychum 1.4.3
Input file generators for computational chemistry6 versions - Latest release: 4 months ago - 41 downloads last month - 1 stars on GitHub - 1 maintainer
pychumpchem 0.0.1
Input file generators for computational chemistry1 version - Latest release: almost 2 years ago - 36 downloads last month - 1 stars on GitHub - 1 maintainer
navicat-spock 0.0.4
Volcano Plot fitting tool2 versions - Latest release: almost 2 years ago - 89 downloads last month - 1 stars on GitHub - 1 maintainer
pykinetic 0.1.0
A python library and command line apps to write microkinetic models for chemistry1 version - Latest release: over 3 years ago - 7 downloads last month - 13 stars on GitHub - 1 maintainer
fragment-elaboration-scripts 0.1.1
A collection of notebooks and scripts for the prediction of follow-up compounds in2 versions - Latest release: almost 3 years ago - 10 downloads last month - 11 stars on GitHub - 1 maintainer
navicat-marc 0.2.8
Modular Analysis of Representative Conformers22 versions - Latest release: 5 months ago - 352 downloads last month - 1 maintainer
jobsubmitg16 1.0.1
A python program for bulk job submission in NDSU CCAST Prime HPC cluster4 versions - Latest release: over 2 years ago - 6 downloads last month - 1 maintainer
analoguesplit 0.1.4
A Chemically Biased Parametric Data Splitting Method5 versions - Latest release: about 2 years ago - 22 downloads last month - 1 stars on GitHub - 1 maintainer
cchem-input-formatter 0.0.4
comp chem input formatters4 versions - Latest release: about 2 years ago - 70 downloads last month - 1 maintainer
readgv 0.1.1
A python program to parse and post-processing of Gaussian and VASP outputs2 versions - Latest release: over 3 years ago - 52 downloads last month - 1 maintainer
Related Keywords
computational-chemistry
9
chemistry
7
gaussian
7
python
7
visualization
4
dft
4
parser
3
catalysis
3
cheminformatics
3
config
2
drug-discovery
2
vibrational-entropies
2
thermochemistry
2
sterimol-parameters
2
steric-parameters
2
rrho
2
data-science
2
scientific-computing
2
molecular-graph
2
open-science
1
hacktoberfest
1
desktop
1
cross-platform
1
avogadro
1
microkinetics
1
volcano
1
sabatier
1
qsar
1
machine-learning
1
similarity
1
similarity-measures
1
transition-state
1
temperature
1
dispersion
1
orca
1
quasi-harmonic
1
molecular-visualisation
1
molecular-graphics
1
analysis-chemistry-dataprocess
1
surfaces
1
interpolation
1
analysis
1
reaction-profiles
1
plotting
1
physics
1
materials-science
1
energy-diagrams
1
energy-diagram
1
theoretical chemistry
1
computational chemistry
1
matplotlib
1
potential energy surface
1
reaction profile
1
energy diagram
1
ndsu
1
ccast
1
qt6
1
opengl
1
openchemistry
1
open-source
1
infrastructure
1
data-ops
1
data-engineering
1
automation
1
hpc
1
parallel
1
redis
1
hashtree
1
workflows
1
electronic structure
1
tddft
1
vasp
1
quasi-harmonic-approximation
1
quantum-chemistry-automation
1
quantum-chemistry
1
psi4
1
orca-quantum-chemistry
1
ir-spectra
1
dft-calculations
1
density-functional-theory
1
utility
1
computational
1
clustering-algorithm
1
clustering
1
cheminformatics-software
1
quiver
1
isotope-effects
1
frequencies
1
kinisot
1
vibrational-scaling-factors
1
eqe
1
kie
1
parsing
1
plot
1
geometry-optimization
1
geometry optimization
1
xtb
1
microsolvation
1
molecular-features
1
cclib
1