xmgign

DeepNeuralNet-QSAR

sailVina_Linux

sailVina用于Linux的反向对接脚本

SailVina

SailVina重构增强版

rmsd

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

InteractionGraphNet

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

mpi-vina

An MPI based parallel implementation of Autodock Vina

moleculekit

MoleculeKit: Your favorite molecule manipulation kit

torchmd

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

mdanalysis

MDAnalysis is a Python library to analyze molecular dynamics simulations.

rd_filters

A script to run structural alerts using the RDKit and ChEMBL

qsar-tools

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

SMILES-enumeration

SMILES enumeration for QSAR modelling using LSTM recurrent neural networks

transformer-cnn

Transformer CNN for QSAR/QSPR modelling

playground

Play with neural networks!