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Practical Cheminformatics Tutorials
Semi-automatic identification of pharmacophore features from unbound receptor structure using gnina fragment docking
SurfDock is a Surface-Informed Diffusion Generative Model for Reliable and Accurate Protein-ligand Complex Prediction
HASTESM (macHine leArning booSTEd Shape Matching) is a tool to accelerate shape-based virtual screening.
Top open source software from the top 50 pharmaceutical companies
Scoring of shape and ESP similarity with RDKit
MaSIF- Molecular surface interaction fingerprints. Geometric deep learning to decipher patterns in molecular surfaces.
A knowledge-based method for determining small molecule binding "hotspots".
OFFICIAL: AnteChamber PYthon Parser interfacE
P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.
MD trajectory analysis using protein-ligand Interaction Fingerprints
Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
Simple, lightweight package for genetic algorithms on molecules
Extracting medicinal chemistry intuition via preference machine learning
Python Fire is a library for automatically generating command line interfaces (CLIs) from absolutely any Python object.
A Rust library for calculating the SASA/ASA for each atom in a protein. Based on the Shrake & Rupley algorithm.
FreeAskInternet is a completely free, PRIVATE and LOCALLY running search aggregator & answer generate using MULTI LLMs, without GPU needed. The user can ask a question and the system will make a mu…
An open set of tools for automating tasks relating to small molecules
Training and prediction scripts for Chemprop models trained on ADMET datasets
Protein structure descriptors and alignment based on 3D Zernike moments.
PointSite: a point cloud segmentation tool for identification of protein ligand binding atoms
Machine Translation using FLEx, Apertium, and STAMP