Beast code in Giters

Zhonghua Xia's starred repositories

machine-learning-articles

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

3295 610

chemprop

Message Passing Neural Networks for Molecule Property Prediction

Language:PythonNOASSERTION1642 38 499

torchdrug

A powerful and flexible machine learning platform for drug discovery

Language:PythonApache-2.01421 30 221

TDC

Therapeutics Commons: Artificial Intelligence Foundation for Therapeutic Science

Language:Jupyter NotebookMIT968 28 117

practical_cheminformatics_tutorials

Practical Cheminformatics Tutorials

Language:Jupyter NotebookMIT749 42 10

AutoDock-Vina

AutoDock Vina

Language:C++Apache-2.0567 26 276

aizynthfinder

A tool for retrosynthetic planning

Language:PythonMIT563 29 103

ord-data

Official data repository for the Open Reaction Database

CC-BY-SA-4.0214 11 17

mmpdb

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

Language:PythonNOASSERTION199 19 48

DrugEx

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

Language:PythonMIT192 8 20

rdchiral

Wrapper for RDKit's RunReactants to improve stereochemistry handling

Language:Jupyter NotebookMIT149 19 28

ord-schema

Schema for the Open Reaction Database

Language:JavaScriptApache-2.092 15 204

community

DeepModeling community content

79 11 2

SailVina

SailVina重构增强版

Language:Python78 4 7

PyAutoFEP

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

Language:Python73 50

Synt-On

Open-source tool for synthons-based library design.

Language:PythonBSD-3-Clause66 5 10

AMDock-win

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

Language:PythonGPL-3.057 4 13

practical_cheminformatics_posts

Practical Cheminformatics Blog Posts

Language:Jupyter NotebookMIT51 6 1

RSC_OpenScience_Standardization_202104

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

Language:Jupyter NotebookCC-BY-4.043 40

Reaction_Data_Cleaning

Chemical reaction data cleaning

Language:PythonLGPL-2.130 3 5

ADMET_XGBoost

Accurate ADMET Prediction with XGBoost

Language:PythonGPL-3.026 2 3

rdkit-orig

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

Language:C++NOASSERTION22 7 30

aizynthtrain

Tools to train synthesis prediction models

Language:PythonApache-2.021 3 14

parametric_tsne_pytorch

Implementation of regular and multiscale parametric t-SNE in pytorch

Language:Jupyter NotebookMIT19 10

RG-MPNN

Language:Jupyter NotebookMIT18 1 2

RDTool

Optimized version of the Reaction Decoder Tool (RDTool)

Language:JavaLGPL-2.116 20

openochem

Language:ShellAGPL-3.011 4 2

protein-degradation

MIT1000

retrosynthesis

Language:Python400

DeepSCAMs

flagging SCAMs

Language:PythonBSD-3-Clause200