Ecosyste.ms: Packages
An open API service providing package, version and dependency metadata of many open source software ecosystems and registries.
pypi.org "computational chemistry" keyword
buildcage 0.0.5
Python script to build cage optimimized by OPLS-AA5 versions - Latest release: over 3 years ago - 33 downloads last month - 1 maintainer
ase-stubs 0.0.2
Stub files for the Atomic Simulation Environment package.3 versions - Latest release: 11 months ago - 25 downloads last month - 0 stars on GitLab.com - 1 maintainer
pynics 0.1.1
Computing Nuclear Independent Chemical Shifts1 version - Latest release: about 2 years ago - 1 dependent repositories - 13 downloads last month - 1 maintainer
soprano 0.8.13
A Python library to crack crystals18 versions - Latest release: over 2 years ago - 2 dependent packages - 2 dependent repositories - 316 downloads last month - 7 stars on GitHub - 2 maintainers
comp-chem-utils 0.0.1
Utilities for computational chemistry.2 versions - Latest release: 12 months ago - 14 downloads last month - 0 stars on GitLab.com - 1 maintainer
pyrdtp 0.2
Manipulate chemical geometries for heterogeneous catalysis1 version - Latest release: over 1 year ago - 12 downloads last month - 2 maintainers
aimdias 1.0.1
SUPER FAST D/I analysis with aimnet22 versions - Latest release: 29 days ago - 280 downloads last month - 0 stars on GitHub - 1 maintainer
molgemtools 0.0.10
Tools for working with molecular geometry data.10 versions - Latest release: over 3 years ago - 1 dependent repositories - 42 downloads last month - 0 stars on GitLab.com - 1 maintainer
tad-mctc 0.1.5
Torch Autodiff Utility13 versions - Latest release: 30 days ago - 4 dependent packages - 5.64 thousand downloads last month - 0 stars on GitHub - 1 maintainer
Top 4.6% on pypi.org
4 versions - Latest release: almost 3 years ago - 7 dependent packages - 11 dependent repositories - 1.75 thousand downloads last month - 63 stars on GitHub - 2 maintainers
plams 1.5.1
Python Library for Automating Molecular Simulations4 versions - Latest release: almost 3 years ago - 7 dependent packages - 11 dependent repositories - 1.75 thousand downloads last month - 63 stars on GitHub - 2 maintainers
runnerase 0.3.3
An Interface between the Runner Neural Network Energy Representation (RuNNer) and the Atomic Simu...9 versions - Latest release: about 1 year ago - 1 dependent package - 449 downloads last month - 2 stars on GitLab.com - 1 maintainer
aqme 1.5.2
Automated Quantum Mechanical Environments17 versions - Latest release: 7 months ago - 1 dependent package - 1 dependent repositories - 250 downloads last month - 88 stars on GitHub - 1 maintainer
Top 5.6% on pypi.org
3 versions - Latest release: over 1 year ago - 28 downloads last month - 3 stars on GitHub - 1 maintainer
nanoreactor-processing 1.1.1 removed
Automated evaluation of computational nanoreactor simulations3 versions - Latest release: over 1 year ago - 28 downloads last month - 3 stars on GitHub - 1 maintainer
adaptive-sampling 3.0.1
Sampling algorithms for molecular transitions7 versions - Latest release: 4 months ago - 1 dependent repositories - 59 downloads last month - 7 stars on GitHub - 1 maintainer
octadist 3.1.0
OctaDist: A tool for calculating distortion parameters in molecule.10 versions - Latest release: 2 months ago - 1 dependent repositories - 236 downloads last month - 15 stars on GitHub - 1 maintainer
npfc 0.7.21
A tool for describing Natural Product- (NP) fragments combinations and identifying pseudo-NPs.7 versions - Latest release: over 1 year ago - 1 dependent repositories - 51 downloads last month - 8 stars on GitHub - 1 maintainer
mppmcts 0.1
Multi-Player-Parallel MCTS for ILs design1 version - Latest release: almost 3 years ago - 1 dependent repositories - 32 downloads last month - 1 maintainer
moleview 1.1
MoleView: view your molecule anywhere and anytime.2 versions - Latest release: almost 3 years ago - 1 dependent repositories - 30 downloads last month - 24 stars on GitHub - 1 maintainer
tscode 0.4.16
Computational chemistry general purpose transition state builder and ensemble optimizer26 versions - Latest release: 2 months ago - 1 dependent repositories - 328 downloads last month - 11 stars on GitHub - 1 maintainer
Related Keywords
chemistry
6
computational-chemistry
5
python
4
crystallography
4
molecular dynamics
3
physics
3
hacktoberfest
2
machine learning
2
automated
2
chemical reactions
2
machine-learning
2
Molecular visualization
2
nmr
2
ccpnc
2
materials
2
computational physics
2
Atomistic simulations
2
quantum-chemistry
2
distortion
1
hacktoberfest2022
1
inorganic-chemistry
1
octahedral-distortion
1
octahedral-distortion-analysis
1
coordination-chemistry
1
structural analysis
1
octahedral distortion parameter
1
spin-crossover
1
coordination complex
1
inorganic chemistry
1
force fields
1
octahedral-distortion-parameters
1
octahedron
1
python3
1
tkinter-gui
1
chemical biology
1
pseudo-natural products
1
natural products
1
fragments
1
AI
1
ML
1
COSMO
1
MCTS
1
molecule-viewer
1
ASE
1
transition state
1
xtb
1
pore materials
1
nics
1
catalysis
1
comp-chem-utils
1
VASP
1
heterogeneous catalysis
1
molecular geometry
1
molecular shape matching
1
Z-matrix
1
Cartesian coordinates
1
pytorch
1
autograd
1
quantum chemistry
1
automatic-differentiation
1
molecular modeling
1
workflow
1
python interface
1
atomic simulation environment
1
workflows
1
conformational sampling
1
cheminformatics
1
quantum mechanics
1
DFT
1
automation
1
jupyter-notebooks
1
reproducibility
1
ab initio nanoreactor
1
rdkit
1
free energy
1