tanxiaoqin888,github

gnina

A deep learning framework for molecular docking

graph_transformer_networks

Graph Transformer Networks (Authors' PyTorch implementation for the NeurIPS 19 paper)

grover

This is a Pytorch implementation of the paper: Self-Supervised Graph Transformer on Large-Scale Molecular Data

icml18-jtnn

Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)

isormsd

calculating RMSD between 2 conformers with different atom names

mat

The official implementation of the Molecule Attention Transformer.

mean

This repo contains the codes for our paper Conditional Antibody Design as 3D Equivariant Graph Translation.

moldqn-pytorch

A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".

moleculargnn_smiles

The code of a graph neural network (GNN) for molecules, which is based on learning representations of r-radius subgraphs (i.e., fingerprints) in molecules.

molgan-pytorch

Pytroch implementation of MolGAN: An implicit generative model for small molecular graphs (https://arxiv.org/abs/1805.11973)

moses

Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models

We apply combinatorial mutagenesis and next-generation sequencing to characterize the local fitness landscape in an antigenic region of NA in six different human H3N2 strains that were isolated around 10 years apart. This pipeline is used to analyze data and plotting.

nlp-beginner

NLP上手教程

opennmt-py

Open Source Neural Machine Translation in PyTorch

opennre

An Open-Source Package for Neural Relation Extraction (NRE)

organic

Code repo for optimizing distributions of molecules.

paml

PAML is a program package for model fitting and phylogenetic tree reconstruction using DNA and protein sequence data.

pharmacoprint

plip

Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Adasme et al. (2021), https://doi.org/10.1093/nar/gkab294