Alternatives and similar repositories for covid-moonshot

Users that are interested in covid-moonshot are comparing it to the libraries listed below

• openmm / openmm-setup
  An application for configuring and running simulations with OpenMM
  ☆76Updated 2 months ago
• whitead / molbloom
  Molecular bloom filter tool
  ☆128Updated 5 months ago
• MobleyLab / blues
  Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling
  ☆34Updated 2 months ago
• bowman-lab / enspara
  Modeling molecular ensembles with scalable data structures and parallel computing
  ☆36Updated last week
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆91Updated 4 months ago
• openkinome / kinoml
  Structure-informed machine learning for kinase modeling
  ☆59Updated last week
• PDBeurope / arpeggio
  Calculation of interatomic interactions in molecular structures
  ☆118Updated last year
• volkamerlab / opencadd
  A Python library for structural cheminformatics
  ☆103Updated 2 months ago
• PatWalters / practical_cheminformatics_posts
  Practical Cheminformatics Blog Posts
  ☆67Updated 2 weeks ago
• samplchallenges / SAMPL6
  Challenge inputs, details, and results for the SAMPL6 series of challenges
  ☆54Updated 3 years ago
• clauswilke / PeptideBuilder
  A simple Python library to generate model peptides
  ☆91Updated 5 years ago
• michellab / BioSimSpace
  Code and resources for the EPSRC BioSimSpace project.
  ☆78Updated 4 months ago
• pulimeng / eToxPred
  A simple tool to predict the general toxicity and calculate the synthesize accessibility (SA) score for small molecules.
  ☆51Updated 8 months ago
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆136Updated 2 months ago
• AstexUK / ESP_DNN
  A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces
  ☆95Updated 2 years ago
• choderalab / openmoltools
  An open set of tools for automating tasks relating to small molecules
  ☆68Updated 4 years ago
• datamol-io / medchem
  Molecular filtering for drug discovery.
  ☆71Updated 8 months ago
• aretasg / dockit
  High-throughput molecular docking with multiple targets and ligands using Vina series engines
  ☆33Updated 5 years ago
• gnina / libmolgrid
  Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows
  ☆155Updated 2 months ago
• JanainaCruz / DeepVS
  Boosting Docking-Based Virtual Screening with Deep Learning
  ☆32Updated 5 years ago
• wolberlab / pyrod
  PyRod - Tracing water molecules in molecular dynamics simulations
  ☆55Updated 2 months ago
• whitead / molcloud
  Make a bunch of molecules
  ☆97Updated last year
• reymond-group / map4
  The MinHashed Atom Pair fingerprint of radius 2
  ☆119Updated 2 years ago
• mms-fcul / PypKa
  A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism
  ☆67Updated last year
• rdkit / UGM_2016
  Materials from the 2016 RDKit UGM
  ☆41Updated 9 years ago
• wlsong / PyLipID
  A python toolkit for analysing membrane protein-lipid interactions.
  ☆69Updated 3 months ago
• drorlab / pensa
  PENSA - a collection of python methods for exploratory analysis and comparison of biomolecular conformational ensembles.
  ☆148Updated 11 months ago
• KULL-Centre / CALVADOS
  ☆80Updated last week
• iwatobipen / py4chemoinformatics
  Python for chemoinformatics
  ☆52Updated 6 years ago
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆67Updated this week