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/3Dmol.js
WebGL accelerated JavaScript molecular graphics library
CHEMPHY/atomium
Python molecular modeller (with .pdb and .xyz parsing and production)
CHEMPHY/CADD-Workflows
CHEMPHY/chembl_webresource_client
Official Python client for accessing ChEMBL API.
CHEMPHY/ChemTS
Molecule Design using Monte Carlo Tree Search with Neural Rollout
CHEMPHY/consent
ligand-based virtual screening with consensus queries
CHEMPHY/cplogd
Code related to the conformal prediction log D project
CHEMPHY/db-regioselectivity
A database of compounds and their regioselective products
CHEMPHY/DLSCORE
DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity
CHEMPHY/Drug_Disease_Target_Mapping
Finding overlap in targets from disease and drugs.
CHEMPHY/drugdisco
A high throughput automated drug discovery pipeline.
CHEMPHY/Flush
Various programs for using 2D fingerprints (clustering, neighbourhood analysis, etc.).
CHEMPHY/GAsol
Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets
CHEMPHY/h5spark
Supporting Hierarchical Data Format and Rich Parallel I/O Interface in Spark
CHEMPHY/idock
idock is a standalone tool for structure-based virtual screening powered by fast and flexible ligand docking.
CHEMPHY/keras-molecules
Autoencoder network for learning a continuous representation of molecular structures.
CHEMPHY/logd74
A high-quality hand-curated logD7.4 dataset of 1,130 compounds
CHEMPHY/metk
Model Evaluation Toolkit
CHEMPHY/molencoder
Molecular AutoEncoder in PyTorch
CHEMPHY/neural_reaction_fingerprint
CHEMPHY/ochem_predict_nn
CHEMPHY/openDMPK
Open Drug Metabolism & PharmacoKinetics (OpenDMPK) is an open source data resource and toolkit for predicting drug metabolism and pharmacokinetic properties of drug molecules.
CHEMPHY/PK-Sim
PK-Sim® is a comprehensive software tool for whole-body physiologically based pharmacokinetic modeling
CHEMPHY/qfit_ligand
Build multi-conformer models for ligands
CHEMPHY/Reflex3D
3D flexible alignment of molecules.
CHEMPHY/RegioSQM
See http://dx.doi.org/10.1039/C7SC04156J for more details
CHEMPHY/RMG-Py
Python version of the amazing Reaction Mechanism Generator (RMG).
CHEMPHY/SMILES-enumeration
SMILES enumeration for QSAR modelling using LSTM recurrent neural networks
CHEMPHY/stk
A Python 3 library for building, manipulating, optimizing and designing molecules.
CHEMPHY/vinaXB
AutoDock VinaXB: implementation of XBSF, new empirical halogen bond scoring function, into AutoDock Vina