zsh168993

zsh168993's Stars

• luancarvalhomartins/PyAutoFEP

  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods

  Language:Python17377

• OpenFreeEnergy/Lomap

  Alchemical mutation scoring map

  Language:Python3311

• ohuelab/FastLomap

  Alchemical mutation scoring map

  Language:Python91

• AntonYuryev/ElsevierAPI

  This repository was built to generate datasets combining data from several Elsevier knowledgebases. Most recent ResnetAPI code will be uploaded here into ResnetAPI folder.

  Language:Python143

• NYUSHCS/MolecularGPT

  Language:Python24

• shimakawa-hvg/QMex-ILR

  Language:Jupyter Notebook51

• tata1661/PAR-NeurIPS21

  Codes for "Property-Aware Relation Networks for Few-shot Molecular Property Prediction (NeurIPS 2021)".

  Language:Python458

• DS4SD/PatCID

  Language:Python341

• EBjerrum/rdeditor

  Simple RDKit molecule editor GUI using PySide

  Language:Python13733

• ckjellson/textalloc

  Allocates text labels in matplotlib

  Language:Jupyter Notebook727

• mpi4py/mpi4py

  Python bindings for MPI

  Language:Python823121

• jbornschein/mpi4py-examples

  mpi4py examples

  Language:Python369112

• deGrootLab/pmx

  Toolkit for free-energy calculation setup/analysis and biomolecular structure handling

  Language:Python13849

• josejimenezluna/molgrad

  Supporting code for doi 10.1021/acs.jcim.0c01344

  Language:Jupyter Notebook228

• ETHmodlab/molgrad

  Coloring molecules with explainable artificial intelligence

  163

• rtv2016/PPB

  Language:Python21

• Xundrug/MolGpKa

  The graph-convolutional neural network for pka prediction

  Language:Python7024

• Merck/pmpo

  Probabilistic Multi-Parameter Optimization (pMPO)

  Language:Python155

• hsiaoyi0504/awesome-cheminformatics

  A curated list of Cheminformatics libraries and software.

  714116

• jamesgleave/DD_protocol

  Official repository for the Deep Docking protocol

  Language:Python10730

• datamol-io/safe

  A single model for all your molecular design tasks

  Language:Python9410

• CSUBioGroup/PGMG

  The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.

  Language:Python567

• torchmd/torchmd

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

  Language:Python57976

• GLAD-RUC/GGNN4Science

  1079

• liutairan/eMolFrag

  eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.

  Language:Python4824

• christopher-hampson/image2graph

  Language:Python42

• biolearning-stadius/chemgrapher-self-rich-labeling

  Language:Jupyter Notebook153

• DocMine/AutoMJ

  none

  Language:Python17657

• mindrank-ai/ChemSAM

  4

• otori-bird/retrosynthesis

  Language:Python6516