molecular-modeling topic
molecular-blender
blend molecules!
graph-gpt
Graph Learning with Generative Pretrained Transformers
Q6
Q6 Repository -- EVB, FEP and LIE simulator.
turbomoleio
Turbomoleio is a python package containing a set of tools for the generation of inputs and parsing of outputs for the TURBOMOLE quantum chemistry package.
DoNOFsw
Donostia Natural Orbital Functional Software
Equivariant-NN-Zoo
A library for building equivariant neural networks and a zoo of implementations & examples.
molearn
protein conformational spaces meet machine learning
PyLipID
A python toolkit for analysing membrane protein-lipid interactions.
ImageMol
ImageMol is a molecular image-based pre-training deep learning framework for computational drug discovery.
FlexPose
FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.