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/mlddec
CHEMPHY/3DGCN
Three-Dimensionally Embedded Graph Convolutional Network (3DGCN) for Molecule Interpretation
CHEMPHY/AMPL
The ATOM Modeling PipeLine (AMPL) is an open-source, modular, extensible software pipeline for building and sharing models to advance in silico drug discovery.
CHEMPHY/arpeggio
Calculation of interatomic interactions in molecular structures
CHEMPHY/BBB_calculator
Implements the blood brain barrier score described in: J. Med. Chem. 2019, 62, 21, 9824-9836 (https://doi.org/10.1021/acs.jmedchem.9b01220)
CHEMPHY/BIOL130173
复旦大学生命科学学院《生命科学中的机器学习》
CHEMPHY/Chem-Faiss
This projects utilises vector similarity search from Faiss, in conjunction with chemical fingerprinting to build a scalabale similarity search architecture for compounds/molecules.
CHEMPHY/chemprop
Message Passing Neural Networks for Molecule Property Prediction
CHEMPHY/Deep-Drug-Coder
Deep Drug Coder: A heteroencoder for molecular encoding and generation
CHEMPHY/DENOPTIM
DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.
CHEMPHY/dgl-playground
Misc. codes for DGL practice
CHEMPHY/GraphNeuralNetwork
《深入浅出图神经网络：GNN原理解析》配套代码
CHEMPHY/htmd
HTMD: Programming Environment for Molecular Discovery
CHEMPHY/Ligand-Based_Search
Ligand-based searching for molecules using FingerPrint similarity
CHEMPHY/megnet
Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals
CHEMPHY/mhfp
Molecular MHFP fingerprints for cheminformatics applications
CHEMPHY/mmltoolkit
Molecular machine learning toolkit
CHEMPHY/PatentPublicData
Utility tools to help download and parse patent data made available to the public
CHEMPHY/pka
CHEMPHY/PROTAC-Model
Integrative modeling of PROTAC-mediated ternary complex
CHEMPHY/ProteinDescriptor
a protein descriptor for site prediction
CHEMPHY/proteins_plus_server
Backend server of the proteins.plus web application
CHEMPHY/QSAR_TOOLBOX
tools for building qsar models
CHEMPHY/reinvent-1
Updated code for molecule generator REINVENT
CHEMPHY/rxno
Name Reaction Ontology
CHEMPHY/SAMPL7
Challenge details, inputs, and (eventually) results for the SAMPL7 series of challenges
CHEMPHY/stk-vis
A cross-platform application for visualization of molecular databases.
CHEMPHY/TeachOpenCADD
TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data
CHEMPHY/voila
From Jupyter notebooks to standalone web applications and dashboards
CHEMPHY/whales_descriptors
python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors