xianqiangsun

ADMET_RNN

ADMET property prediction using recursive neural network.

ANI1x_datasets

The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.

bio_io

bioservices

Access to Biological Web Services from Python.

convnetjs

Deep Learning in Javascript. Train Convolutional Neural Networks (or ordinary ones) in your browser.

dask

Parallel computing with task scheduling

DeLinker

DrugAI

Generation and Classification of Drug Like molecule usings Neural Networks

FDA_Drug_Water

fep_script

fesetup

A tool for setting up free energy simulations.

Img2Mol

Lilly-Medchem-Rules

Implementation of Lilly Medchem Rules - J Med Chem 2012

Link-Prediction

链路预测学习代码整理

Machine-learning-meets-pKa

MDStudio_SMARTCyp

SMARTCyp site of metabolism prediction in MDStudio

molecular-design-toolkit

Notebook-integrated tools for molecular simulation and visualization

molmodel_legacy

MolTaut

MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water

oddt

Open Drug Discovery Toolkit

opentargets-py

Python client for the Open Targets REST API at targetvalidation.org

opentargets.github.io

Static Jekyll site for Open Targets Consortium

OPS_LinkedDataApi

A repository to host API configuration files, and code extensions

rdkit

The official sources for the RDKit library

seq2seq-signal-prediction

Signal prediction with a Sequence-to-Sequence (seq2seq) Recurrent Neural Network (RNN) model in TensorFlow

somdfreenrgbatch

Collection of scripts and protocols to setup, execute and analyse a batch of free energy calculations with somd-freenrg

TargetPred

In Silico Prediction of Novel Therapeutic Targets Using Gene – Disease Association Data

textract

extract text from any document. no muss. no fuss.

torchani

Accurate Neural Network Potential on PyTorch

xianqiangsun.github.io