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admetlab

A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.

biomedr

generating various molecular representations for chemicals, proteins, DNAs/RNAs and their interactions.

chemcotar

Rational Design of Organelle-targeted Fluorescent Probes: Insights from Artificial Intelligence

chemdes

An integrated web-based platform for molecular descriptor and fingerprint computation

chemopy

ChemoPy: freely available python package for computational biology and chemoinformatics.

chemsar

a web-based platform to realize the online pipelining of molecular SAR modelling

chemsweet

A novel multi-layer prediction approach for sweetness evaluation based on systematic machine learning modeling

crem

CReM: chemically reasonable mutations framework

designbodipy

ML on BODIPY molecules

dietkit

fasmifra

Molecular Generation by Fast Assembly of SMILES Fragments

guacamol

Benchmarks for generative chemistry

kotori_work

Just for backing up my codes, it would be much better if contribute to you

medgdm

The first easy-to-use tool for risk prediction of gestational diabetes mellitus

molbert

molecule_generator

Code for "Multi-Objective De Novo Drug Design with Conditional Graph Generative Model" (https://arxiv.org/abs/1801.07299)

molgpt

news

基于Django前后端分离开发-新闻管理系统

newsystem

新闻管理

noael

A pipeline for NOAEL prediction

pharmpapp

Peptide Permeability Prediction: A Systematic Investigation Across Cell Lines, Structural Types, and Modifications

pybiomed

machine learning, molecular descriptor

reinvent

reinvent-randomized

Recurrent Neural Network using randomized SMILES strings to generate molecules

sketch-code

Keras model to generate HTML code from hand-drawn website mockups. Implements an image captioning architecture to drawn source images.

superatomiccharge

Out-of-the-box Deep Learning Prediction of Atomic Partial Charges by Graph Representation and Transfer Learning

survey_ai_drug_discovery

uvvisml

Predict optical properties of molecules with machine learning.