chemphy Goto Github PK

drug_disease_target_mapping

Finding overlap in targets from disease and drugs.

drugai

Generation and Classification of Drug Like molecule usings Neural Networks

drugbank

User-friendly extensions of the DrugBank database

drugdisco

A high throughput automated drug discovery pipeline.

drugtargetor

backbone of Drug Targetor

emolfrag

eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.

flush

Various programs for using 2D fingerprints (clustering, neighbourhood analysis, etc.).

gasol

Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets

gcncharge

Graph convolutional networks for partial atomic charges

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

hello-algo

《Hello 算法》：动画图解、一键运行的数据结构与算法教程，支持 Java, C++, Python, Go, JS, TS, C#, Swift, Rust, Dart, Zig 等语言。

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.

kearsley-algorithm

Package for structural comparisons of 3D points with Kearsley algorithm

keras-molecules

Autoencoder network for learning a continuous representation of molecular structures.

kmeans

K-means clustering

lichem

lig3dlens

ligand-based_search

Ligand-based searching for molecules using FingerPrint similarity

lilly-medchem-rules

Implementation of Lilly Medchem Rules - J Med Chem 2012

lillymol

LillyMol Public Code

locuaz

Antibody optimization platform

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