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gpusimilarity

A basic Cuda/Thrust implementation of fingerprint similarity searching

graphneuralnetwork

《深入浅出图神经网络：GNN原理解析》配套代码

h5spark

Supporting Hierarchical Data Format and Rich Parallel I/O Interface in Spark

herg-qsar

Using RDKIT and SciKit-Learn to analyse Herg data from Chembl

htmd

HTMD: Programming Environment for Molecular Discovery

httk

:exclamation: This is a read-only mirror of the CRAN R package repository. httk — High-Throughput Toxicokinetics

icml18-jtnn

idock

idock is a standalone tool for structure-based virtual screening powered by fast and flexible ligand docking.

keras-molecules

Autoencoder network for learning a continuous representation of molecular structures.

kmeans

K-means clustering

lichem

lilly-medchem-rules

Implementation of Lilly Medchem Rules - J Med Chem 2012

lillymol

LillyMol Public Code

logbb_classification

logd74

A high-quality hand-curated logD7.4 dataset of 1,130 compounds

lsrs

Computational workflow to mine the PDB for local structural replacements

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.

matplotlib-gallery

Examples of matplotlib codes and plots

megnet

Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals

merck

Merck Molecular Activity Challenge

metk

Model Evaluation Toolkit

mhfp

Molecular MHFP fingerprints for cheminformatics applications

ml-organ-tox

Data-driven chemical-induced toxicity prediction by machine learning using chemical and bioactivity data

mlddec

mmltoolkit

Molecular machine learning toolkit

mmpdb

A package to identify matched molecular pairs and use them to predict property changes.

mol-cycle-gan

Mol-CycleGAN - a generative model for molecular optimization

molecular-pathways-from-molecular-similarity

Can we reconstruct a (biosynthetic) reaction pathway simply from the structures.

moleculargraph.jl

Graph-based molecule modeling toolkit for cheminformatics

molecule-autoencoder

A project to enable optimization of molecules by transforming them to and from a continuous representation.