shenwanxiang

bidd-molmap

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

ChemBench

MoleculeNet benchmark dataset & MolMapNet dataset

bidd-aggmap

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

sklearn-post-prune-tree

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

bidd-clsar

Contrastive learning of structure-activity relationship

metageomic_datasets

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

aggmap-megma

AutoQueryPubMed

PocketGen

aggmap

The visulization of the aggmap results

awesome-chemistry-datasets

overview of datasets for ML in chemistry

comut

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

covdock

Covalent docking interface for autodock

DBSTEP

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

FlashMHA

An simple pytorch implementation of Flash MultiHead Attention

fp-pool

GA

Code for the paper: Augmenting genetic algorithms with deep neural networks for exploring the chemical space

HAT-ReactivityPredictor

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

HTSEQ_counts

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

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.

minimal-mistakes

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

molgpt

mols2grid

Interactive molecule viewer for 2D structures

Pocket2Mol

Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets

pyscreener

pythonic interface to virtual screening software

shenwanxiang.github.io

My personal website

staged-recipes

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

teachopencadd

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

tsp

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

xyz2mol

Converts an xyz file to an RDKit mol object