shenwanxiang Goto Github PK

paper

pharmacokinetic_prediction

Prediction of intravenous pharmacokinetic parameters, including fu, MRT, t1/2, VD and CL, by training on 1352 compounds.

playground

pocket2mol

Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets

popphy-cnn

ppais

A AI-based Pharmacological Property Screener

prd

prd2

The PRD2 version feature selection method, based on libsvm and the gridregresstion.py

propy3

A Python 3 version of the protein descriptor package propy

pybiomed

machine learning, molecular descriptor

pyecharts

Python Echarts Plotting Library

pyscreener

pythonic interface to virtual screening software

qaffps

Files and scripts used for the generation of QAFFPs

rdkit_summary

rdkit总结与实践

repdna

repDNA is a Python package to generate various features of DNA sequences incorporating physicochemical properties and sequence-order effects.

rest-api-doc

Documentation for Crossref's REST API

scaffoldgraph

ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold networks and scaffold trees.

scikit-learn

scikit-learn: machine learning in Python

scipy-2017-cython-tutorial

Material for the SciPy 2017 Cython tutorial

seasonal

Robustly estimate trend and periodicity in a timeseries.

sfe

The python script for the stepwise feature elimination in nonlinear SVR model

sfe2

update for SFE mothod

shenwanxiang.github.io

siamese-triplet

Siamese and triplet networks with online pair/triplet mining in PyTorch

simple-linear-regression-using-python-only

sklearn-post-prune-tree

this is post-prune tree code for scikit-learn 0.18.0

smml-bio

Statistical Modeling and Machine Learning for Biology

soltrannet

Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility

solubility

An implementation of Delaney's ESOL method using the RDKit

solubility-1

My (small) research project in solubility of drug-like molecules