Pinned Repositories
2d-pharmacophore-search
simple rdkit script
3DGCN
Three-Dimensionally Embedded Graph Convolutional Network (3DGCN) for Molecule Interpretation
3Dmol.js
WebGL accelerated JavaScript molecular graphics library
ActiveLearning
aidd-workshops
This repository contains setup instructions and the notebooks for the AI in drug discovery workshops
alphaflow
AlphaFold Meets Flow Matching for Generating Protein Ensembles
Chemception
CNN model based on Google Inception model to predict regression values of regression values of Tetrahymena pyriformis IGC50 from 2D images of molcules
ChemPredict
Predict chemical reactions
CYP
CYP prediction
mlddec
CHEMPHY's Repositories
CHEMPHY/aidd-workshops
This repository contains setup instructions and the notebooks for the AI in drug discovery workshops
CHEMPHY/alphaflow
AlphaFold Meets Flow Matching for Generating Protein Ensembles
CHEMPHY/antibody-dl
A Collection of Platform, Tools, and Resources for Antibody Engineering
CHEMPHY/AromTool
Aromatic stacking
CHEMPHY/BioPhi
BioPhi is an open-source antibody design platform. It features methods for automated antibody humanization (Sapiens), humanness evaluation (OASis) and an interface for computer-assisted antibody sequence design.
CHEMPHY/chemalot
chemalot: a command-line cheminformatics open-source package
CHEMPHY/chembl-downloader
Write reproducible code for getting and processing ChEMBL
CHEMPHY/covalent-fragment-library
CHEMPHY/DiffusionProteinLigand
CHEMPHY/drug-sniffer
Sniffing out new drugs
CHEMPHY/hello-algo
《Hello 算法》：动画图解、一键运行的数据结构与算法教程，支持 Java, C++, Python, Go, JS, TS, C#, Swift, Rust, Dart, Zig 等语言。
CHEMPHY/kearsley-algorithm
Package for structural comparisons of 3D points with Kearsley algorithm
CHEMPHY/lig3dlens
CHEMPHY/locuaz
Antibody optimization platform
CHEMPHY/Machine-Learning-for-Predicting-Targeted-Protein-Degradation
The code was developed for training diverse ML and DL models to predict PROTACs degradation. Data cleaning for two public datasets, PROTAC-DB and PROTACpedia, are also included. PROTACs are of high interest for all disease areas of AZ and thus predicting their degradation is of general interest.
CHEMPHY/matcher
Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over searching structure/activity relationships (SAR) derived from large datasets, and takes the form of an accessible web application with simple deployment. Matcher is built around the mmpdb platform.
CHEMPHY/mcs_sim
A structural molecular similarity metric based on fast MCS estimation
CHEMPHY/PROTACable
PROTACable is an end-to-end in-silico design toolkit for novel PROTACs
CHEMPHY/protstruc
Protein structure handling in Python made easy.
CHEMPHY/rdcanon
SMARTS sanitization
CHEMPHY/rxn-ebm
Energy-based modeling of chemical reactions
CHEMPHY/SelfPAD
The official implementation of "Improving Antibody Humanness Prediction using Patent Data".
CHEMPHY/SimilarityLab
SimilarityLab; a website for running molecular similarity and target prediction.
CHEMPHY/stapep_package
CHEMPHY/stapler
A Motif Hash Based Method for Matching Crosslinkers into Peptides and Proteins
CHEMPHY/Structure-Based_docking
Scripts to do docking, single virtual screening, and etc.
CHEMPHY/teaching_tmp
teaching tmp
CHEMPHY/usearch-molecules
Searching for structural similarities across billions of molecules in milliseconds
CHEMPHY/vernalis-knime-nodes
This repository is the source code for the Vernalis KNIME community contribution.
CHEMPHY/voronota
Voronota is a software tool for analyzing three-dimensional structures of biological macromolecules using the Voronoi diagram of atomic balls.