fl65inc Goto Github PK

aizynthfinder

A tool for retrosynthetic planning

anagramr

R based anagram code

chemprop

Message Passing Neural Networks for Molecule Property Prediction

company_images

images for looker dashboards

cormorant

Codebase for Cormorant Neural Networks

crem

CReM: chemically reasonable mutations framework

deep-learning-gene-expression

Implementation of deep learning and machine learning models to translate drug induced changes in gene expression across domains.

deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

dig

A library for graph deep learning research

exmol

Explainer for black box models that predict molecule properties

hyperfoods

kgnn-1

Source Code for IJCAI'20 "KGNN: Knowledge Graph Neural Network for Drug-Drug Interaction Prediction"

learning-to-split

Learning to Split for Automatic Bias Detection

lilly-medchem-rules

Implementation of Lilly Medchem Rules - J Med Chem 2012

looker_custom_viz_dev

develop a development environment for custom visualization in Looker

matchmaker

Initial Commit

meta-mgnn

Few-Shot Graph Learning for Molecular Property Prediction

mol_opt

nbautoexport

Automatically export Jupyter notebooks to various file formats (.py, .html, and more) on save.

np-classifier

pretrain-gnns

Strategies for Pre-training Graph Neural Networks

pyensembl

Python interface to access reference genome features (such as genes, transcripts, and exons) from Ensembl

pyg_chemprop

A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.

pytorch_geometric

Graph Neural Network Library for PyTorch

rd_filters

A script to run structural alerts using the RDKit and ChEMBL

reinvent

reinvent4

A molecular design AI tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.

synergy

Python library for calculting synergy of drug combinations using several drug synergy frameworks

test_repo