Alternatives and similar repositories for metk

Users that are interested in metk are comparing it to the libraries listed below

• forcefield / DiffNet
  ☆24Updated 5 years ago
• choderalab / qmlify
  ☆44Updated 3 years ago
• PatWalters / yamc
  Yet another ML method comparison
  ☆16Updated 3 years ago
• ljmartin / dockop
  faster docking
  ☆19Updated 4 years ago
• oddt / rfscorevs_binary
  RF-Score-VS binary
  ☆31Updated 7 years ago
• mahendra-awale / medchem_moves
  ☆49Updated 5 years ago
• WahlOya / Tautobase
  Contains relevant project files to publicly available tautomer database "Tautobase"
  ☆19Updated 3 years ago
• rdkit / shape-it
  Updated version of Silicos-it's shape-based alignment tool
  ☆47Updated 4 months ago
• jrwnter / gruenifai
  Implementation grünif.ai: Interactive multi-parameter optimization of molecules in a continuous vector space
  ☆31Updated 3 years ago
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆43Updated last year
• gnina / SolTranNet
  Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility
  ☆40Updated 4 years ago
• openforcefield / cmiles
  Generate canonical molecule identifiers for quantum chemistry database
  ☆23Updated 4 years ago
• MobleyLab / SeparatedTopologies
  Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).
  ☆28Updated last year
• Becksteinlab / MDPOW
  Calculation of water/solvent partition coefficients with Gromacs.
  ☆28Updated last year
• jr-marchand / caviar
  // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition
  ☆45Updated 2 years ago
• MobleyLab / blues
  Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling
  ☆34Updated 2 months ago
• PatWalters / Free-Wilson
  An implementation of the Free-Wilson SAR analysis method using the RDKit
  ☆61Updated 3 years ago
• rdkit / UGM_2020
  Materials from the (virtual) 2020 RDKit UGM
  ☆52Updated 5 years ago
• prcurran / hotspots
  A knowledge-based method for determining small molecule binding "hotspots".
  ☆37Updated last year
• cdsgroup / resp
  A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4
  ☆34Updated 7 months ago
• nextmovesoftware / molhash
  Create molecular hashes
  ☆27Updated 6 years ago
• alchemistry / alchemical-best-practices
  Best practice document for alchemical free energy calculations going to livecoms journal
  ☆81Updated last week
• apahl / mol_frame
  Chemical Structure Handling for Pandas DataFrames
  ☆34Updated 2 years ago
• MobleyLab / SolvationToolkit
  In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes
  ☆34Updated 5 years ago
• grisoniFr / whales_descriptors
  python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors
  ☆27Updated 4 years ago
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆85Updated last year
• insilichem / gaudi
  GaudiMM: A modular optimization platform for molecular design
  ☆32Updated last year
• rdkit / benchmarking_platform
  ☆29Updated 3 years ago
• chembience / chembience
  A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.
  ☆46Updated 7 months ago
• samplchallenges / SAMPL6
  Challenge inputs, details, and results for the SAMPL6 series of challenges
  ☆54Updated 3 years ago