Alternatives and similar repositories for IUPAC_SMILES_plus

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

• mms-fcul / PypKa
  A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism
  ☆67Updated 2 years ago
• nextmovesoftware / molhash
  Create molecular hashes
  ☆27Updated 6 years ago
• ppqm / ppqm
  Enable cheminformatics and quantum chemistry
  ☆77Updated 2 years ago
• samplchallenges / SAMPL8
  Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges
  ☆25Updated 8 months ago
• cdsgroup / resp
  A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4
  ☆34Updated 7 months ago
• MobleyLab / GuthrieSolv
  Experimental small molecule hydration free energy dataset
  ☆30Updated 3 years ago
• MolecularAI / reaction_utils
  Utilities for working with datasets of chemical reactions, reaction templates and template extraction.
  ☆87Updated last month
• rdkit / UGM_2020
  Materials from the (virtual) 2020 RDKit UGM
  ☆52Updated 5 years ago
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆85Updated last year
• UnixJunkie / dimorphite_dl
  Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/
  ☆19Updated 3 years ago
• RMeli / spyrmsd
  📐 Symmetry-corrected RMSD in Python
  ☆110Updated last month
• czodrowskilab / Machine-learning-meets-pKa
  ☆77Updated 2 years ago
• pfizer-opensource / TorsionNet
  A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM
  ☆40Updated 2 years ago
• JacksonBurns / fastprop
  Fast Molecular Property Prediction with mordredcommunity
  ☆57Updated last month
• Steinbeck-Lab / cheminformatics-microservice
  This set of essential and valuable microservices is designed to be accessed via API calls to support cheminformatics.
  ☆63Updated 2 weeks ago
• cimm-kzn / CGRtools
  CGRs, molecules and reactions manipulation
  ☆51Updated 3 years ago
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆137Updated 2 months ago
• rdkit / UGM_2022
  Materials from the 2022 UGM
  ☆46Updated 3 years ago
• CCPBioSim / fesetup
  A tool for setting up free energy simulations.
  ☆36Updated 3 years ago
• wolberlab / pyrod
  PyRod - Tracing water molecules in molecular dynamics simulations
  ☆55Updated 3 months ago
• patonlab / CASCADE
  CAlculation of NMR Chemical Shifts using Deep LEarning
  ☆64Updated 2 years ago
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆72Updated 2 weeks ago
• openforcefield / cmiles
  Generate canonical molecule identifiers for quantum chemistry database
  ☆23Updated 4 years ago
• Mishima-syk / psikit
  psi4+RDKit
  ☆105Updated 8 months ago
• RPirie96 / RGMolSA
  ☆35Updated last year
• josejimenezluna / delfta
  Δ-QML for medicinal chemistry
  ☆106Updated 9 months ago
• duerrsimon / substrate-scope-plot
  ☆55Updated 8 months ago
• molinfo-vienna / CDPKit
  The Chemical Data Processing Toolkit
  ☆112Updated this week
• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆32Updated 3 years ago
• cbc-univie / transformato
  Set up relative free energy calculations using a common scaffold
  ☆24Updated 5 months ago