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/Chemception
CNN model based on Google Inception model to predict regression values of regression values of Tetrahymena pyriformis IGC50 from 2D images of molcules
CHEMPHY/ActiveLearning
CHEMPHY/ASE_ANI
ANI-1 neural net potential with python interface (ASE)
CHEMPHY/astrazeneca_adme_casestudy
Case study analysis of publicly available AstraZeneca data sets CHEMBL3301363 and CHEMBL3301365
CHEMPHY/chembl_webresource_client
Official Python client for accessing ChEMBL API.
CHEMPHY/ChemInfTools
A collection of small scripts and utilities that would otherwise float around in other repositories
CHEMPHY/DeeplyTough
CHEMPHY/descriptastorus
Descriptor computation(chemistry) and (optional) storage for machine learning
CHEMPHY/drugtargetor
backbone of Drug Targetor
CHEMPHY/gcncharge
Graph convolutional networks for partial atomic charges
CHEMPHY/gpusimilarity
A basic Cuda/Thrust implementation of fingerprint similarity searching
CHEMPHY/icml18-jtnn
CHEMPHY/kmeans
K-means clustering
CHEMPHY/LICHEM
CHEMPHY/LillyMol
LillyMol Public Code
CHEMPHY/luigi
Luigi is a Python module that helps you build complex pipelines of batch jobs. It handles dependency resolution, workflow management, visualization etc. It also comes with Hadoop support built in.
CHEMPHY/mol-cycle-gan
Mol-CycleGAN - a generative model for molecular optimization
CHEMPHY/mol_gen
Molecule generation and optimization
CHEMPHY/MolecularGraph.jl
Graph-based molecule modeling toolkit for cheminformatics
CHEMPHY/molecule_discovery
matter.farm, 7x7 beijing project w/ Sean Raspet
CHEMPHY/MolVS
Molecule Validation and Standardization
CHEMPHY/MSM_bind
CHEMPHY/perses
Experiments with expanded ensembles to explore chemical space
CHEMPHY/pytorch-seq2seq
An open source framework for seq2seq models in PyTorch.
CHEMPHY/rdeditor
Simple RDKit molecule editor GUI using PySide
CHEMPHY/ReLeaSE
Deep Reinforcement Learning for de-novo Drug Design
CHEMPHY/retrotemp
Retrosynthesis by template prediction (a la Segler and Waller)
CHEMPHY/show_contacts
PyMOL Plugin for displaying polar contacts
CHEMPHY/solubility
CHEMPHY/zeobuilder
Zeobuilder is an extensible GUI-toolkit for molecular model construction.