Ecosyste.ms: Packages
An open API service providing package, version and dependency metadata of many open source software ecosystems and registries.
pypi.org "compchem" keyword
dbstep 1.1.0
DFT Based Steric Parameters5 versions - Latest release: about 1 year ago - 2 dependent packages - 1 dependent repositories - 275 downloads last month - 44 stars on GitHub - 1 maintainer
chemparseplot 0.0.2
Parsers and plotting tools for computational chemistry1 version - Latest release: 6 months ago - 11 downloads last month - 1 stars on GitHub - 1 maintainer
pyqrc 1.0.3
A python program to project computed structures along computed normal modes and perform a Quick R...1 version - Latest release: about 3 years ago - 1 dependent repositories - 33 downloads last month - 29 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 💰
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
readgv 0.1.1
A python program to parse and post-processing of Gaussian and VASP outputs2 versions - Latest release: about 1 year ago - 17 downloads last month - 1 maintainer
navicat-volcanic 1.3.3
Modular Analysis of Representative Conformers13 versions - Latest release: 6 months ago - 1 dependent package - 47 downloads last month - 9 stars on GitHub - 1 maintainer
pyssian 1.0.2
Parser Library for Gaussian Files1 version - Latest release: almost 3 years ago - 1 dependent repositories - 13 downloads last month - 17 stars on GitHub - 1 maintainer
navicat-marc 0.1.10
Modular Analysis of Representative Conformers13 versions - Latest release: about 1 year ago - 34 downloads last month - 1 maintainer
aarontools 1.0b19
Tools for measuring and manipulating molecular structures19 versions - Latest release: about 1 year ago - 1 dependent repositories - 262 downloads last month - 36 stars on GitHub - 1 maintainer
kinisot 2.0.2
Compute Kinetic and Equibrium Isotope Effects from compchem outputs3 versions - Latest release: 6 months ago - 1 dependent repositories - 20 downloads last month - 19 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: 5 months ago - 10 downloads last month - 9 stars on GitHub - 1 maintainer
goodvibes 3.1.1
A python program to compute corrections to thermochemical data from frequency calculations9 versions - Latest release: about 2 years ago - 2 dependent packages - 1 dependent repositories - 340 downloads last month - 124 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: 12 months ago - 13 downloads last month - 7 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: over 2 years ago - 1 dependent repositories - 32 downloads last month - 38 stars on GitHub - 1 maintainer
Related Keywords
gaussian
6
dft
4
chemistry
3
thermochemistry
3
computational-chemistry
2
vibrational-entropies
2
python
2
steric-parameters
2
sterimol-parameters
2
parser
2
rrho
2
kie
1
eqe
1
vibrational-scaling-factors
1
kinisot
1
frequencies
1
quiver
1
quasi-harmonic-approximation
1
quantum-chemistry-automation
1
quantum-chemistry
1
psi4
1
orca-quantum-chemistry
1
ir-spectra
1
dft-calculations
1
cheminformatics
1
drug-discovery
1
temperature
1
dispersion
1
quasi-harmonic
1
microkinetics
1
workflows
1
hashtree
1
redis
1
parallel
1
hpc
1
automation
1
data-engineering
1
data-ops
1
infrastructure
1
workflow-engine
1
steric
1
sterimol
1
informatics
1
cclib
1
molecular-features
1
plot
1
imaginary frequencies
1
intrinsic reaction coordinate
1
normal modes
1
frequency-calculation
1
irc
1
qrc
1
reaction-coordinate
1
transition-structure
1
avogadro
1
cross-platform
1
desktop
1
hacktoberfest
1
open-science
1
open-source
1
openchemistry
1
opengl
1
qt5
1
scientific-computing
1
visualization
1
vasp
1
tddft
1
electronic structure
1
computational
1
utility
1
catalysis
1
density-functional-theory
1