mdsa-tools 0.1.0__tar.gz
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- mdsa_tools-0.1.0/MANIFEST.in +3 -0
- mdsa_tools-0.1.0/PKG-INFO +74 -0
- mdsa_tools-0.1.0/README.md +55 -0
- mdsa_tools-0.1.0/mdsa_tools/Analysis.py +868 -0
- mdsa_tools-0.1.0/mdsa_tools/Convenience.py +136 -0
- mdsa_tools-0.1.0/mdsa_tools/Data_gen_hbond.py +448 -0
- mdsa_tools-0.1.0/mdsa_tools/Viz.py +709 -0
- mdsa_tools-0.1.0/mdsa_tools/__init__.py +0 -0
- mdsa_tools-0.1.0/mdsa_tools/mdsa_tools.egg-info/PKG-INFO +74 -0
- mdsa_tools-0.1.0/mdsa_tools/mdsa_tools.egg-info/SOURCES.txt +13 -0
- mdsa_tools-0.1.0/mdsa_tools/mdsa_tools.egg-info/dependency_links.txt +1 -0
- mdsa_tools-0.1.0/mdsa_tools/mdsa_tools.egg-info/requires.txt +8 -0
- mdsa_tools-0.1.0/mdsa_tools/mdsa_tools.egg-info/top_level.txt +1 -0
- mdsa_tools-0.1.0/pyproject.toml +52 -0
- mdsa_tools-0.1.0/setup.cfg +4 -0
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Metadata-Version: 2.4
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Name: mdsa-tools
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Version: 0.1.0
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Summary: The Weir Labs H-bond Systems Analyses modules!
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Author-email: Luis Perez <lperez@wesleyan.edu>
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License: MIT
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Classifier: Programming Language :: Python :: 3
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Classifier: Operating System :: OS Independent
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Requires-Python: >=3.7
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Description-Content-Type: text/markdown
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Requires-Dist: numpy
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Requires-Dist: pandas
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Requires-Dist: matplotlib
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Requires-Dist: seaborn
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Requires-Dist: scikit-learn
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Requires-Dist: mdtraj==1.10.3
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Requires-Dist: umap-learn
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Requires-Dist: python-circos
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# mdsa-tools: A set of tools for performing systems analyses of Molecular Dynamics (MD) simulations.
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[]()
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## A pipeline for performing systems analyses:
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Pictured is a directed graph describing the pipeline for our MD trajectory analysis. From left to right, we begin with a trajectory file, and convert it into a set of networks (one for each trajectory frame), which that can be represented as either graphs or adjacency matrices. Each frame adjacency is flattened into a vector by concatenating the matrix’s rows (vector reduction). The frame vectors are vertically concatenated to create a feature matrix that can be used as input to either K-means clustering or PCA, whose results can then be visualized using graphs, scatter plots, MDCcircos plots, (of residue H-bonding), or MD replicate maps of frame measurements of interest.
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We also provide an additional module for taking theese various results and using clustering results as input substates for markov state model analyses.
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## Use pip install to get started.
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```bash
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##################
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#PyPi coming soon#
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##################
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#At the moment you can pip install directly from our repo
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pip install git+https://github.com/zeper-eng/workspace.git
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###############
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#Alternatively#
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###############
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# First fork the repository over
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git clone https://github.com/zeper-eng/workspace.git
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cd workspace
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#Now from inside of the workspace folder simply pip install!
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pip install .
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#Regardless of the python environment you should be good to go
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pip show workspace
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```
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## Systems Problem Area:
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At the Weir Lab at Wesleyan University, we perform molecular dynamics (MD) simulations of a ribosomal subsystem to study tuning of protein translation by the CAR interaction surface- a ribosomal interface identified by the lab that interacts with the +1 codon (poised to enter the ribosome A site). Our "computational genetics" research focuses on modifying adjacent codon identities at the A-site and the +1 positions to model how changes at these sites influence the behavior of the CAR surface and corellate with translation rate variations.
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# mdsa-tools: A set of tools for performing systems analyses of Molecular Dynamics (MD) simulations.
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[]()
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[]()
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[]()
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## A pipeline for performing systems analyses:
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Pictured is a directed graph describing the pipeline for our MD trajectory analysis. From left to right, we begin with a trajectory file, and convert it into a set of networks (one for each trajectory frame), which that can be represented as either graphs or adjacency matrices. Each frame adjacency is flattened into a vector by concatenating the matrix’s rows (vector reduction). The frame vectors are vertically concatenated to create a feature matrix that can be used as input to either K-means clustering or PCA, whose results can then be visualized using graphs, scatter plots, MDCcircos plots, (of residue H-bonding), or MD replicate maps of frame measurements of interest.
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We also provide an additional module for taking theese various results and using clustering results as input substates for markov state model analyses.
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## Use pip install to get started.
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```bash
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##################
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#PyPi coming soon#
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##################
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#At the moment you can pip install directly from our repo
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pip install git+https://github.com/zeper-eng/workspace.git
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###############
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#Alternatively#
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###############
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# First fork the repository over
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git clone https://github.com/zeper-eng/workspace.git
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cd workspace
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#Now from inside of the workspace folder simply pip install!
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pip install .
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#Regardless of the python environment you should be good to go
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pip show workspace
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```
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## Systems Problem Area:
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At the Weir Lab at Wesleyan University, we perform molecular dynamics (MD) simulations of a ribosomal subsystem to study tuning of protein translation by the CAR interaction surface- a ribosomal interface identified by the lab that interacts with the +1 codon (poised to enter the ribosome A site). Our "computational genetics" research focuses on modifying adjacent codon identities at the A-site and the +1 positions to model how changes at these sites influence the behavior of the CAR surface and corellate with translation rate variations.
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