RadonPy is a Python library to automate physical property calculations for polymer informatics.
Pytorch differentiable molecular dynamics
Protein order and disorder data for Keras, Tensor Flow and Edward frameworks with automated update cycle made for continuous learning applications.
Implementation of "TransPolymer: a Transformer-based language model for polymer property predictions" in PyTorch
Chromosome polymer simulations and in silico capture experiments
A framework for conducting polymer reference interaction site model (PRISM) calculations
A machine-learning implementation that learns generalizable, interpretable models connecting polymer chemistry to membrane gas permeability.
Flexible Library of Organic Workflows and Extensible Recipes for Molecular Dynamics.
The Block Copolymer Phase Behavior Database (BCDB)
A Python library for polymerization kinetics and related chemical engineering calculations.
Code implementation of PolyCL
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…
Playground for Genius Hub scripts and things
Python package for the definition of materials used during mechanical engineering calculations
Robust simulation software for the comprehensive evaluation of protein electrostatics in unfolded state.
Object-Oriented Script to aid in creating LAMMPS data files.
ANN for data-driven modelling of polymerization processes
It's part of the Lubricant Brain project. A machine learning pipline for high-performance Viscosity Index Improver lubricant polymers that enables both high-throughput virtual screening and mathematical mechanism modeling.
Scripts to mesh rigid nanoparticles for Z1+ algorithm. The scripts here can set up bonds between pairs of constituent atoms.
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