Alternatives and similar repositories for IUPAC_SMILES_plus:

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

• ppqm / ppqm
  Enable cheminformatics and quantum chemistry
  ☆72Updated last year
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆66Updated 2 weeks ago
• nextmovesoftware / molhash
  Create molecular hashes
  ☆27Updated 5 years ago
• duerrsimon / substrate-scope-plot
  ☆53Updated 5 years ago
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆39Updated 11 months ago
• CCPBioSim / fesetup
  A tool for setting up free energy simulations.
  ☆35Updated 2 years ago
• MobleyLab / benchmarksets
  Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards
  ☆43Updated 3 years ago
• drazen-petrov / SMArt
  ☆26Updated last week
• mms-fcul / PypKa
  A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism
  ☆58Updated last year
• patonlab / CASCADE
  CAlculation of NMR Chemical Shifts using Deep LEarning
  ☆58Updated 2 years ago
• pnnl / isicle
  In silico chemical library engine for high-accuracy chemical property prediction
  ☆60Updated last month
• cdsgroup / resp
  A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4
  ☆31Updated 5 years ago
• rdkit / UGM_2020
  Materials from the (virtual) 2020 RDKit UGM
  ☆52Updated 4 years ago
• MobleyLab / GuthrieSolv
  Experimental small molecule hydration free energy dataset
  ☆30Updated 3 years ago
• openforcefield / cmiles
  Generate canonical molecule identifiers for quantum chemistry database
  ☆23Updated 3 years ago
• openkinome / kinoml
  Structure-informed machine learning for kinase modeling
  ☆53Updated this week
• Psivant / femto
  A comprehensive toolkit for predicting free energies
  ☆51Updated 2 months ago
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆122Updated 2 weeks ago
• GilsonLabUCSD / pAPRika
  Advanced toolkit for binding free energy calculations
  ☆32Updated 2 months ago
• pfizer-opensource / TorsionNet
  A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM
  ☆39Updated 2 years ago
• 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 10 months ago
• choderalab / qmlify
  ☆43Updated 3 years ago
• choderalab / espaloma-charge
  Standalone charge assignment from Espaloma framework.
  ☆39Updated 8 months ago
• molinfo-vienna / CDPKit
  The Chemical Data Processing Toolkit
  ☆85Updated this week
• samplchallenges / SAMPL8
  Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges
  ☆23Updated last month
• openforcefield / smirnoff99Frosst
  A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format
  ☆28Updated 6 months ago
• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆66Updated last month
• MobleyLab / SeparatedTopologies
  Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).
  ☆24Updated 3 months ago
• lukasturcani / stk-vis
  A cross-platform application for visualization of molecular databases.
  ☆33Updated 2 years ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆73Updated last year