Flexible Library of Organic Workflows and Extensible Recipes for Molecular Dynamics.
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Updated
Jun 3, 2024 - Python
Flexible Library of Organic Workflows and Extensible Recipes for Molecular Dynamics.
function library for analyzing protocell behavior - chemical species inside procells
Polymerization kinetics python package
polyGNN is a Python library to automate ML model training for polymer informatics.
The Block Copolymer Phase Behavior Database (BCDB)
RadonPy is a Python library to automate physical property calculations for polymer informatics.
Chromosome polymer simulations and in silico capture experiments
Implementation of "TransPolymer: a Transformer-based language model for polymer property predictions" in PyTorch
A machine-learning implementation that learns generalizable, interpretable models connecting polymer chemistry to membrane gas permeability.
Public Repository for DevFest Pisa 2019 Website 🌎
Python package for the definition of materials used during mechanical engineering calculations
Pytorch differentiable molecular dynamics
Robust simulation software for the comprehensive evaluation of protein electrostatics in unfolded state.
Protein order and disorder data for Keras, Tensor Flow and Edward frameworks with automated update cycle made for continuous learning applications.
This is a simple 3d SCFT code for testing the performance of anderson mixing scheme
Python code that can be used to analyze molecular dynamics simulations of proteins/polymers solvated in water. The first and second hydration shells are calculated, the molecular volume, the partial molar volume, and the number of waters associated with each side chain are calculated. This is specifically for PNIPAM but can be modified fairly ea…
Determine the topology violation in coarse-grained polymer simulation.
A framework for conducting polymer reference interaction site model (PRISM) calculations
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