pypi.org "molecular-mechanics" keyword
View the packages on the pypi.org package registry that are tagged with the "molecular-mechanics" keyword.
qc-iodata 1.0.0a8
Python Input and Output Library for Quantum Chemistry8 versions - Latest release: 3 months ago - 2 dependent packages - 735 downloads last month - 138 stars on GitHub - 3 maintainers
iodata 0.1.3
Python library for reading, writing, and converting computational chemistry file formats and gene...4 versions - Latest release: almost 8 years ago - 1 dependent repositories - 13 downloads last month - 138 stars on GitHub - 2 maintainers
physical-validation 1.0.5
Physical validation of molecular simulations14 versions - Latest release: almost 3 years ago - 1 dependent repositories - 130 downloads last month - 56 stars on GitHub - 1 maintainer
auto-fox 0.10.2
A library for analyzing potential energy surfaces (PESs) and using the resulting PES descriptors ...4 versions - Latest release: about 3 years ago - 112 downloads last month - 11 stars on GitHub - 2 maintainers
nano-cat 0.7.2
A collection of tools for the analysis of nanocrystals.3 versions - Latest release: about 3 years ago - 1 dependent repositories - 27 downloads last month - 5 stars on GitHub - 2 maintainers
mmelemental 0.1.1
Python implementation of the MMSchema specification. Provides fundamental models for molecular me...2 versions - Latest release: over 3 years ago - 3 dependent repositories - 471 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: almost 3 years ago - 1 dependent repositories - 3.1 thousand downloads last month - 20 stars on GitHub - 2 maintainers
gromorg 0.2
Simple Gromacs python wrapper1 version - Latest release: almost 4 years ago - 1 dependent repositories - 6 downloads last month - 2 stars on GitHub - 1 maintainer
mmic 0.1.1
Molecular Mechanics Interoperable Components2 versions - Latest release: almost 4 years ago - 2 dependent repositories - 34 downloads last month - 3 stars on GitHub - 3 maintainers
garleek 0.3.2
Garleek: An extra flavor to ONIOM1 version - Latest release: over 6 years ago - 1 dependent repositories - 7 downloads last month - 10 stars on GitHub - 1 maintainer
Related Keywords
python
5
molecular-dynamics
5
computational-chemistry
3
quantum-mechanics
3
quantum-chemistry
3
molecular-simulation
3
science
3
chemistry
3
python-3
3
computational-biology
2
standards
2
python-3-7
2
python-3-8
2
python-3-9
2
python-3-10
2
automation
2
scientific-workflows
2
python-3-6
2
interoperability
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
molecular-dynamics-simulation
2
molecular-electronic-structure
2
quantum-chemistry-packages
2
quantum-chemistry-programs
2
theoretical-chemistry
2
pipelines
1
simulation
1
gromacs
1
workflows
1
oniom
1
qmmm
1
mmschema
1
workflow
1
scientific-workflow
1
python-3.10
1
python-3.9
1
python-3.8
1
python-3.7
1
forcefield
1
forcefield-parameterization
1
physical-validation
1