Alternatives and similar repositories for rdkit-utils

Users that are interested in rdkit-utils are comparing it to the libraries listed below

• gnina / SolTranNet
  Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility
  ☆39Updated 4 years ago
• PatWalters / yamc
  Yet another ML method comparison
  ☆16Updated 2 years ago
• denoptim-project / DENOPTIM
  DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.
  ☆38Updated 3 months ago
• skearnes / pubchem-utils
  Utilities for interacting with PubChem
  ☆17Updated 10 years ago
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆37Updated 3 years ago
• SENSAAS / sensaas
  Shape-based alignment of molecules using 3D point-based representation
  ☆22Updated last year
• VlachosGroup / AIMSim
  A Python toolbox to work with molecular similarity
  ☆42Updated last year
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆45Updated 4 years ago
• samplchallenges / SAMPL6
  Challenge inputs, details, and results for the SAMPL6 series of challenges
  ☆54Updated 3 years ago
• MobleyLab / SolvationToolkit
  In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes
  ☆32Updated 4 years ago
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆41Updated last year
• mahendra-awale / medchem_moves
  ☆46Updated 4 years ago
• openforcefield / openff-sage
  Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.
  ☆21Updated 2 months ago
• oxpig / CoPriNet
  Deep learning for compound price prediction
  ☆19Updated last year
• wjm41 / soapgp
  Molecular Property Prediction using GP with a SOAP kernel
  ☆21Updated 4 years ago
• chemalot / openmm-ani
  ☆13Updated 6 years ago
• WahlOya / Tautobase
  Contains relevant project files to publicly available tautomer database "Tautobase"
  ☆19Updated 2 years ago
• UAMCAntwerpen / LEADD
  Lamarckian Evolutionary Algorithm for de novo Drug Design
  ☆27Updated 2 years ago
• truejulosdu13 / NiCOlit
  Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction
  ☆14Updated 2 years ago
• ZimmermanGroup / conformer-rl
  A deep reinforcement learning library for conformer generation.
  ☆19Updated last year
• isayevlab / aimnetnse
  AIMNet-NSE model
  ☆45Updated last year
• JacksonBurns / fastprop
  Fast Molecular Property Prediction with mordredcommunity
  ☆48Updated 2 weeks ago
• samplchallenges / SAMPL9
  ☆30Updated last year
• rinikerlab / Ensembler
  Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…
  ☆53Updated last year
• insilichem / gaudi
  GaudiMM: A modular optimization platform for molecular design
  ☆32Updated last year
• samplchallenges / SAMPL8
  Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges
  ☆24Updated 2 months ago
• michellab / RBFENN
  ☆11Updated 2 years ago
• czodrowskilab / 5minfame
  ☆37Updated 2 years ago
• leeping / OpenMM-MD
  Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations
  ☆28Updated last year
• rdkit / shape-it
  Updated version of Silicos-it's shape-based alignment tool
  ☆43Updated last year