zsh168993

zsh168993's Stars

• sirimullalab/openDMPK

  Open Drug Metabolism & PharmacoKinetics (OpenDMPK) is an open source data resource and toolkit for predicting drug metabolism and pharmacokinetic properties of drug molecules.

  Language:Rich Text Format2514

• KavrakiLab/MetaTrans

  Language:Python274

• ml-jku/sars-cov-inhibitors-chemai

  Large-scale ligand-based virtual screening for potential SARS-Cov-2 inhibitors using a deep neural network

  535

• aspuru-guzik-group/chemical_vae

  Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow

  Language:Python510184

• meowcat/MSNovelist

  Language:Python6217

• open-reaction-database/ord-data

  Official data repository for the Open Reaction Database

  26567

• RedisInsight/RedisDesktopManager

  Language:C++23.1k3.3k

• rxn4chemistry/rxnfp

  Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space of chemical reactions using attention-based neural networks" (http://rdcu.be/cenmd).

  Language:HTML17443

• connorcoley/scscore

  Language:Roff9543

• rxn4chemistry/rxnmapper

  RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chemistry grammar from unsupervised learning of chemical reactions" (https://advances.sciencemag.org/content/7/15/eabe4166).

  Language:Python30372

• tastanlab/matchmaker

  Initial Commit

  167

• AstraZeneca/chemicalx

  A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)

  Language:Python73589

• ASKCOS/ASKCOS

  Software package for computer aided synthesis planning

  Language:Python22355

• ctrltz/ocsr-project

  Optical Chemical Structure Recognition Tool (based on OSRA)

  Language:Python205

• gorgitko/molminer

  Python library and command-line tool for extracting compounds from scientific literature. Written in Python.

  Language:Python4614

• edbeard/ChemSchematicResolver

  Python toolkit for resolving chemical schematic diagrams.

  Language:Python399

• asibanez/ChemBERT_Chemu

  Language:Python33

• codertimo/BERT-pytorch

  Google AI 2018 BERT pytorch implementation

  Language:Python6.4k1.3k

• DeepGraphLearning/torchdrug

  A powerful and flexible machine learning platform for drug discovery

  Language:Python1.5k204

• pyg-team/pytorch_geometric

  Graph Neural Network Library for PyTorch

  Language:Python22.1k3.8k

• mcs07/ChemDataExtractor

  Automatically extract chemical information from scientific documents

  Language:Python322116

• CambridgeMolecularEngineering/chemdataextractor2

  ChemDataExtractor Version 2.0

  Language:HTML15034

• jiangfeng1124/ChemRxnExtractor

  Toolkit for Chemical Reaction Extraction from Scientific Literature (JCIM 2021)

  Language:Python7321

• chemprop/chemprop

  Message Passing Neural Networks for Molecule Property Prediction

  Language:Python1.9k617

• biomed-AI/MolRep

  MolRep: A Deep Representation Learning Library for Molecular Property Prediction

  Language:Python12829

• lmmentel/awesome-python-chemistry

  A curated list of Python packages related to chemistry

  1.2k220

• chainer/chainer-chemistry

  Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry

  Language:Python661132

• pandegroup/reaction_prediction_seq2seq

  Language:Python6624

• microsoft/Graphormer

  Graphormer is a general-purpose deep learning backbone for molecular modeling.

  Language:Python2.2k346

• haitongli/knowledge-distillation-pytorch

  A PyTorch implementation for exploring deep and shallow knowledge distillation (KD) experiments with flexibility

  Language:Python1.9k350