guomei88

DiffDock

Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking

chai-lab

Chai-1, SOTA model for biomolecular structure prediction

practical_cheminformatics_tutorials

Practical Cheminformatics Tutorials

teachopencadd

TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data

molstar

A comprehensive macromolecular library

EquiBind

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

DiffLinker

DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design

posebusters

Plausibility checks for generated molecule poses.

espsim

Scoring of shape and ESP similarity with RDKit

chemml

ChemML is a machine learning and informatics program suite for the chemical and materials sciences.

molpal

active learning for accelerated high-throughput virtual screening

MolPipeline

A Python package for processing molecules with RDKit in scikit-learn

VSFlow

SECSE

Systemic Evolutionary Chemical Space Exploration for Drug Discovery

jazzy

Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.

Lib-INVENT

Chemoinformatics-tutos

Compilation of chemoinformatics and machine learning techniques

gypsum_dl

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, tautomeric, chiral, cis/trans isomeric, and ring-conformational states.

resp

A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4

Pocket-to-Concavity

Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres

ML_StarterKit_CHE596

End-to-end ML workflow based on the talk I gave in CHE596.

PROTACability

potency-envelope