shenwanxiang

ACANet

Contrastive learning of structure-activity relationship

aggmap-megma

AutoQueryPubMed

bidd-aggmap

Jigsaw-like AggMap: A Robust and Explainable Multi-Channel Omics Deep Learning Tool

bidd-molmap

MolMapNet: An Efficient ConvNet with Knowledge-based Molecular Represenations for Molecular Deep Learning

ChemBench

MoleculeNet benchmark dataset & MolMapNet dataset

metageomic_datasets

Datasets of the CRC-Nation (five contries), CRC-stages, and Diease-sets

rdkit_summary

rdkit总结与实践

SFE

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

sklearn-post-prune-tree

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

shenwanxiang/bidd-molmap

MolMapNet: An Efficient ConvNet with Knowledge-based Molecular Represenations for Molecular Deep Learning

shenwanxiang/ChemBench

MoleculeNet benchmark dataset & MolMapNet dataset

shenwanxiang/bidd-aggmap

Jigsaw-like AggMap: A Robust and Explainable Multi-Channel Omics Deep Learning Tool

shenwanxiang/sklearn-post-prune-tree

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

shenwanxiang/ACANet

Contrastive learning of structure-activity relationship

shenwanxiang/aggmap-megma

shenwanxiang/metageomic_datasets

Datasets of the CRC-Nation (five contries), CRC-stages, and Diease-sets

shenwanxiang/AutoQueryPubMed

shenwanxiang/PocketGen

shenwanxiang/aggmap

The visulization of the aggmap results

shenwanxiang/awesome-chemistry-datasets

overview of datasets for ML in chemistry

shenwanxiang/comut

CoMut is a Python library for visualizing genomic and phenotypic information via comutation plots

shenwanxiang/covdock

Covalent docking interface for autodock

shenwanxiang/DBSTEP

DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure format

shenwanxiang/FlashMHA

An simple pytorch implementation of Flash MultiHead Attention

shenwanxiang/fp-pool

shenwanxiang/HAT-ReactivityPredictor

Demo of reactivity prediction of hydrogen atom transfer (HAT) reaction via machine learning

shenwanxiang/HTSEQ_counts

RNA seq pipeline designed for paired end reads using HTSEQ for producing files needed for visualizing transcriptomic data with DESEQ2

shenwanxiang/JDock

Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting file formats and analyzing the results.

shenwanxiang/langchain

🦜🔗 Build context-aware reasoning applications

shenwanxiang/minimal-mistakes

:triangular_ruler: Jekyll theme for building a personal site, blog, project documentation, or portfolio.

shenwanxiang/molgpt

shenwanxiang/mols2grid

Interactive molecule viewer for 2D structures

shenwanxiang/Pocket2Mol

Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets

shenwanxiang/pyscreener

pythonic interface to virtual screening software

shenwanxiang/shenwanxiang.github.io

My personal website

shenwanxiang/staged-recipes

A place to submit conda recipes before they become fully fledged conda-forge feedstocks

shenwanxiang/teachopencadd

TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data

shenwanxiang/tsp

tsp: a python package for visualization and modeling of time series data

shenwanxiang/xyz2mol

Converts an xyz file to an RDKit mol object