Alternatives and similar repositories for molhash:

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

• MobleyLab / GuthrieSolv
  Experimental small molecule hydration free energy dataset
  ☆30Updated 2 years ago
• nextmovesoftware / smilesreading
  SMILES reading benchmark
  ☆16Updated 6 years ago
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆37Updated 11 months ago
• chembience / chembience
  A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.
  ☆44Updated last month
• WahlOya / Tautobase
  Contains relevant project files to publicly available tautomer database "Tautobase"
  ☆17Updated 2 years ago
• openforcefield / smirnoff99Frosst
  A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format
  ☆28Updated 6 months ago
• insilichem / ommprotocol
  A command line application to launch molecular dynamics simulations with OpenMM
  ☆40Updated 2 years ago
• pfizer-opensource / TorsionNet
  A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM
  ☆36Updated 2 years ago
• rdkit / shape-it
  Updated version of Silicos-it's shape-based alignment tool
  ☆40Updated last year
• cdsgroup / resp
  A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4
  ☆31Updated 5 years ago
• wolberlab / pyrod
  PyRod - Tracing water molecules in molecular dynamics simulations
  ☆47Updated 4 years ago
• rdkit / UGM_2020
  Materials from the (virtual) 2020 RDKit UGM
  ☆52Updated 4 years ago
• choderalab / qmlify
  ☆43Updated 3 years ago
• mahendra-awale / medchem_moves
  ☆45Updated 4 years ago
• openforcefield / cmiles
  Generate canonical molecule identifiers for quantum chemistry database
  ☆23Updated 3 years ago
• osmoai / osmordred
  Mordred port in cpp
  ☆42Updated 3 weeks ago
• GilsonLabUCSD / pAPRika
  Advanced toolkit for binding free energy calculations
  ☆32Updated 2 months ago
• chemalot / chemalot
  chemalot: a command-line cheminformatics open-source package
  ☆37Updated last year
• CBDD / pyMDmix
  ☆13Updated last year
• apahl / rdkit_ipynb_tools
  RDKit Tools for the IPython Notebook
  ☆46Updated 6 years ago
• MobleyLab / benchmarksets
  Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards
  ☆43Updated 3 years ago
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆40Updated 4 years ago
• PatWalters / yamc
  Yet another ML method comparison
  ☆17Updated 2 years ago
• wolberlab / dynophores
  Dynamic pharmacophore modeling of molecular interactions
  ☆35Updated 10 months ago
• choderalab / espaloma-charge
  Standalone charge assignment from Espaloma framework.
  ☆39Updated 8 months ago
• duerrsimon / substrate-scope-plot
  ☆53Updated 5 years ago
• yanfeiguan / chemprop-atom-bond
  Message Passing Neural Networks for Atomic/Bond Property Prediction
  ☆17Updated 4 years ago
• qusers / Q6
  Q6 Repository -- EVB, FEP and LIE simulator.
  ☆31Updated last year
• MobleyLab / Lomap
  Alchemical mutation scoring map
  ☆37Updated 2 years ago
• protocaller / ProtoCaller
  Full automation of relative protein-ligand binding free energy calculations in GROMACS
  ☆44Updated 3 years ago