Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)

Fast and Accurate Prediction of Tautomer Ratios in Aqueous Solution via Siamese Neural Network

AIMNet2 interface

Training and prediction scripts for Chemprop models trained on ADMET datasets

Gypsum-DL is a free, open-source program that converts 1D and 2D small-molecule representations (SMILES strings or flat SDF files) into 3D models. It outputs models with alternate ionization, tauto…

A comprehensive toolkit for predicting free energies

OpenMM is a toolkit for molecular simulation using high performance GPU code.

PyPI packaging of OpenMM tools

The graph-convolutional neural network for pka prediction

Tora3D: an autoregressive torsion angle prediction model for molecular 3D conformation generation

toolkit for prediction pKa values of small molecules via graph convolutional networks

a machine learning model for small molecular solvation energy prediction