Stars
Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
Deep Potential driven molecular dihedral scan toolkit
The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
Deep functional residue identification
Automated Stepwise Addition Procedure for exohedral fullerene.
an efficient distributed PyTorch framework
HTMD: Programming Environment for Molecular Discovery
Python module for Simulated Annealing optimization
It's a Reverse Monte Carlo (RMC) package, designed with Artificial intelligence and Reinforcement Machine Learning algorithms to solve atomic/molecular model structure by moving its atoms positions…
Suite of tools for deploying and training deep learning models using the JVM. Highlights include model import for keras, tensorflow, and onnx/pytorch, a modular and tiny c++ library for running mat…
A computer algebra system written in pure Python
Deep Learning and Reinforcement Learning Library for Scientists and Engineers
Theano was a Python library that allows you to define, optimize, and evaluate mathematical expressions involving multi-dimensional arrays efficiently. It is being continued as PyTensor: www.github.…
Some example code using Tensorflow