xmgign

xmgign's Stars

• tensorflow/playground

  Play with neural networks!

  Language:TypeScript11.9k4761202.5k

• MDAnalysis/mdanalysis

  MDAnalysis is a Python library to analyze molecular dynamics simulations.

  Language:Python1.3k412.2k647

• torchmd/torchmd

  End-To-End Molecular Dynamics (MD) Engine using PyTorch

  Language:Python552162875

• charnley/rmsd

  Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format

  Language:Python4951856114

• EBjerrum/SMILES-enumeration

  SMILES enumeration for QSAR modelling using LSTM recurrent neural networks

  Language:Python21710870

• Acellera/moleculekit

  MoleculeKit: Your favorite molecule manipulation kit

  Language:Python199129437

• PatWalters/rd_filters

  A script to run structural alerts using the RDKit and ChEMBL

  Language:Python126151436

• bigchem/transformer-cnn

  Transformer CNN for QSAR/QSPR modelling

  Language:Python916427

• beikwx/SailVina

  SailVina重构增强版

  Language:Python794738

• Merck/DeepNeuralNet-QSAR

  Language:Python6511126

• dkoes/qsar-tools

  Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data

  Language:Python536028

• zjujdj/InteractionGraphNet

  InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Prediction and Large-scale Structure-based Virtual Screening

  432410

• mokarrom/mpi-vina

  An MPI based parallel implementation of Autodock Vina

  Language:C163218

• beikwx/sailVina_Linux

  sailVina用于Linux的反向对接脚本

  Language:Python103