Ecosyste.ms: Packages
An open API service providing package, version and dependency metadata of many open source software ecosystems and registries.
pypi.org "molecular-mechanics" keyword
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
qc-iodata 1.0.0a2
Python Input and Output Library for Quantum Chemistry.2 versions - Latest release: almost 3 years ago - 2 dependent packages - 281 downloads last month - 120 stars on GitHub - 2 maintainers
iodata 0.1.3
Python library for reading, writing, and converting computational chemistry file formats and gene...4 versions - Latest release: over 6 years ago - 1 dependent repositories - 46 downloads last month - 120 stars on GitHub - 1 maintainer
mmic 0.1.1
Molecular Mechanics Interoperable Components2 versions - Latest release: over 2 years ago - 2 dependent repositories - 18 downloads last month - 3 stars on GitHub - 3 maintainers
physical-validation 1.0.5
Physical validation of molecular simulations14 versions - Latest release: over 1 year ago - 1 dependent repositories - 69 downloads last month - 55 stars on GitHub - 1 maintainer
mmelemental 0.1.1
Python implementation of the MMSchema specification. Provides fundamental models for molecular me...2 versions - Latest release: over 2 years ago - 3 dependent repositories - 23 downloads last month - 10 stars on GitHub - 1 maintainer
garleek 0.3.2
Garleek: An extra flavor to ONIOM1 version - Latest release: over 5 years ago - 1 dependent repositories - 7 downloads last month - 10 stars on GitHub - 1 maintainer
nlesc-cat 1.1.0
A collection of tools designed for the automatic construction of chemical compounds.11 versions - Latest release: over 1 year ago - 1 dependent repositories - 166 downloads last month - 16 stars on GitHub - 2 maintainers
nano-cat 0.7.2
A collection of tools for the analysis of nanocrystals.3 versions - Latest release: almost 2 years ago - 1 dependent repositories - 52 downloads last month - 3 stars on GitHub - 2 maintainers
gromorg 0.2
Simple Gromacs python wrapper1 version - Latest release: over 2 years ago - 1 dependent repositories - 15 downloads last month - 2 stars on GitHub - 1 maintainer
Related Keywords
molecular-dynamics
5
python
5
molecular-simulation
3
quantum-chemistry
3
computational-chemistry
3
quantum-mechanics
3
science
3
chemistry
3
python-3
3
python-3-8
2
python-3-7
2
automation
2
python-3-6
2
scientific-workflows
2
standards
2
interoperability
2
theoretical-chemistry
2
quantum-chemistry-programs
2
quantum-chemistry-packages
2
python-3-9
2
python-3-10
2
molecular-electronic-structure
2
molecular-dynamics-simulation
2
computational-biology
2
computational-physics
2
data-parsing
2
file-conversion
2
file-converter
2
file-format-converter
2
file-format-library
2
file-formats
2
input-output
2
json-schema
2
simulation
1
gromacs
1
workflow
1
scientific-workflow
1
forcefield-parameterization
1
forcefield
1
python-3.7
1
python-3.8
1
python-3.9
1
python-3.10
1
qmmm
1
oniom
1
mmschema
1
physical-validation
1
workflows
1
pipelines
1