Protein order and disorder data for Keras, Tensor Flow and Edward frameworks with automated update cycle made for continuous learning applications.
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Updated
Jun 15, 2022 - Python
Protein order and disorder data for Keras, Tensor Flow and Edward frameworks with automated update cycle made for continuous learning applications.
Pytorch differentiable molecular dynamics
RadonPy is a Python library to automate physical property calculations for polymer informatics.
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
polyGNN is a Python library to automate ML model training for polymer informatics.
A machine-learning implementation that learns generalizable, interpretable models connecting polymer chemistry to membrane gas permeability.
The Block Copolymer Phase Behavior Database (BCDB)
Flexible Library of Organic Workflows and Extensible Recipes for Molecular Dynamics.
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…
Polymerization kinetics python package
Playground for Genius Hub scripts and things
Object-Oriented Script to aid in creating LAMMPS data files.
Robust simulation software for the comprehensive evaluation of protein electrostatics in unfolded state.
Python package for the definition of materials used during mechanical engineering calculations
Public Repository for DevFest Pisa 2019 Website 🌎
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