Description:
poremks 1.0.7
Table of contents
General info
Dependencies
Setup
Usage
Status
References
Issues
General info
poreMKS is a tool for the analytics of porous molecular structures.
The Molecular Structure of DDR:
The pore region of DDR embedded within the molecular structure.
The pore region of DDR accessible by a 1.5A radius probe is visualized as below:
The skeleton of the pore structure overlayed on the pore volume is visualized as below:
The shortest paths for the probe through the pore structure are visualized as below:
Dependencies
Project is created with:
ase: 3.16.2
scikit-image version: 0.14.0
scipy version: 1.1.0
numpy version: 1.16.0
numba version: 0.39.0
pytorch version: 0.4.1
pytoolz version: 0.9.0
Setup
To run this project, install it locally using conda:
$ cd ../<project_directory>
$ conda create -n poremks python=3.6
$ conda activate poremks
$ pip install -r requirements.txt
$ conda install pytorch-cpu torchvision-cpu -c pytorch
$ pip install poremks
Conda is a package and environment manager bundled with anaconda python distribution.
See, https://www.continuum.io/downloads for more details on installing and using Conda.
Windows Users need to install visual studio build tools, in order to the compile c/c++ files assosciated with some of the dependencies.
Usage
Refer to the jupyter notebook in the doc folder.
Status
poreMKS is currently under active development.
References
EDT
scikit-image
ReadMe
Issues
Please send questions and issues about installation and usage of PyMKS to apaar92@gmail.com
License
For personal and professional use. You cannot resell or redistribute these repositories in their original state.
Customer Reviews
There are no reviews.
