Alternatives and similar repositories for SMARTS

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

• 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
• wjm41 / soapgp
  Molecular Property Prediction using GP with a SOAP kernel
  ☆21Updated 5 years ago
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆42Updated last year
• openforcefield / openff-sage
  Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.
  ☆21Updated 6 months ago
• rxn4chemistry / rxn-chemutils
  Chemistry-related Python utilities used in the RXN universe
  ☆25Updated last year
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆37Updated 4 years ago
• hstern2 / amsr
  Another Molecular String Representation
  ☆10Updated 3 weeks ago
• coleygroup / QM-augmented_GNN
  ☆21Updated 2 years ago
• choderalab / neutromeratio
  Tautomer ratios in solution
  ☆26Updated 4 years ago
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆34Updated 3 years ago
• UAMCAntwerpen / LEADD
  Lamarckian Evolutionary Algorithm for de novo Drug Design
  ☆27Updated 2 years ago
• Xundrug / MolTaut
  MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water
  ☆19Updated 2 years ago
• hesther / reactiondatabase
  A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.
  ☆34Updated last year
• czodrowskilab / 5minfame
  ☆38Updated 2 years ago
• iwatobipen / rdk_confgen
  ☆20Updated 4 years ago
• openforcefield / cmiles
  Generate canonical molecule identifiers for quantum chemistry database
  ☆23Updated 4 years ago
• insilichem / ommprotocol
  A command line application to launch molecular dynamics simulations with OpenMM
  ☆40Updated 3 years ago
• vogt-m / ccbmlib
  Modeling Tanimoto distributions for RDKit
  ☆18Updated 5 years ago
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆47Updated 4 years ago
• choderalab / espaloma-charge
  Standalone charge assignment from Espaloma framework.
  ☆46Updated 3 months ago
• denoptim-project / DENOPTIM
  DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.
  ☆38Updated 2 months ago
• TanemuraKiyoto / AutoGraph
  AutoGraph: autonomous graph based clustering of metabolite conformations
  ☆12Updated 3 years ago
• gnina / SolTranNet
  Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility
  ☆39Updated 4 years ago
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 5 years ago
• ljmartin / dockop
  faster docking
  ☆19Updated 4 years ago
• samplchallenges / SAMPL9
  ☆31Updated 2 years ago
• PatWalters / yamc
  Yet another ML method comparison
  ☆16Updated 3 years ago
• insilichem / gaudi
  GaudiMM: A modular optimization platform for molecular design
  ☆32Updated last year
• PodewitzLab / PyConSolv
  ☆26Updated 6 months ago
• aspuru-guzik-group / assessing_mol_prediction_confidence
  https://arxiv.org/abs/2102.11439
  ☆21Updated 4 years ago