Emily23King

openochem

protein-degradation

aizynthtrain

Tools to train synthesis prediction models

practical_cheminformatics_posts

Practical Cheminformatics Blog Posts

ADMET_XGBoost

Accurate ADMET Prediction with XGBoost

chemprop

Message Passing Neural Networks for Molecule Property Prediction

rdchiral

Wrapper for RDKit's RunReactants to improve stereochemistry handling

aizynthfinder

A tool for retrosynthetic planning

torchdrug

A powerful and flexible machine learning platform for drug discovery

RG-MPNN

practical_cheminformatics_tutorials

Practical Cheminformatics Tutorials

PyAutoFEP

PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods

mmpdb

A package to identify matched molecular pairs and use them to predict property changes.

machine-learning-articles

🧠💬 Articles I wrote about machine learning, archived from MachineCurve.com.

RSC_OpenScience_Standardization_202104

Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series

RDTool

Optimized version of the Reaction Decoder Tool (RDTool)

Reaction_Data_Cleaning

Chemical reaction data cleaning

Synt-On

Open-source tool for synthons-based library design.

ord-schema

Schema for the Open Reaction Database

ord-data

Official data repository for the Open Reaction Database

rdkit-orig

Older clone of the RDKit subversion repository at http://sourceforge.net/projects/rdkit/

community

DeepModeling community content

TDC

Therapeutics Commons: Artificial Intelligence Foundation for Therapeutic Science

DrugEx

Deep learning toolkit for Drug Design with Pareto-based Multi-Objective optimization in Polypharmacology

DeepSCAMs

flagging SCAMs

AMDock-win

(Windows) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina

SailVina

SailVina重构增强版

AutoDock-Vina

AutoDock Vina

parametric_tsne_pytorch

Implementation of regular and multiscale parametric t-SNE in pytorch

retrosynthesis