molecules topic

Working with molecular structures in pandas DataFrames

BioPandas

A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at AstraZeneca.

pcko1

ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold networks and scaffold trees.

UCLCheminformatics

Tensorflow + Molecules = TensorMol

jparkhill

Curses based ASCII molecule viewer for terminals.

dewberryants

Molecular Processing Made Easy.

datamol-io

EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein

HannesStark

Source code for GNN-LSPE (Graph Neural Networks with Learnable Structural and Positional Representations), ICLR 2022

vijaydwivedi75

Graph convolutions in Keras with TensorFlow, PyTorch or Jax.

aimat-lab

Monte Carlo and Molecular Dynamics Simulation Package

khavernathy