edgarsmdn / GNN_IAC

Related projects ⓘ

Alternatives and complementary repositories for GNN_IAC

• schwallergroup / chaos
  ☆19Updated 3 months ago
• edgarsmdn / GH-GNN
  Gibbs-Helmholtz Graph Neural Network
  ☆17Updated last year
• PEJpOhno / SMiPoly
  rule-based virtual polymer library generator
  ☆25Updated last month
• TUHH-TVT / openCOSMO-RS_py
  ☆54Updated last week
• hesther / reactiondatabase
  A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.
  ☆32Updated 7 months ago
• IvanChernyshov / NistChemPy
  Python API for NIST Chemistry WebBook
  ☆25Updated last month
• curieshicy / JRgui
  Python GUI program for a quick estimation of physicochemical properties of molecules.
  ☆40Updated 6 years ago
• figotj / Tg_Benchmarking
  ☆17Updated 2 years ago
• IUPAC / Dissociation-Constants
  This repository includes pKa data digitized and curated from reference books published by IUPAC.
  ☆37Updated 2 weeks ago
• simonmb / fragmentation_algorithm_paper
  Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)
  ☆33Updated 2 years ago
• NREL / m2p
  ☆28Updated 3 months ago
• AC-BO-Hackathon / ac-bo-hackathon.github.io
  ☆10Updated 2 months ago
• khoivan88 / pka_lookup
  Python script to lookup pKa values
  ☆23Updated last month
• Bene94 / SMILES2PropertiesTransformer
  A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing
  ☆22Updated 2 months ago
• ecrl / graphchem
  Graph-based machine learning for chemical property prediction
  ☆31Updated 3 months ago
• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆27Updated 2 years ago
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆32Updated 4 months ago
• simonmb / fragmentation_algorithm
  Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)
  ☆19Updated 3 weeks ago
• andrewtarzia / mol-ellipsize
  Molecular size calculation based on ellipsoid fitting over N conformers
  ☆13Updated 2 years ago
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆20Updated 4 years ago
• xiaoruiDong / RDMC
  Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.
  ☆25Updated 3 months ago
• kjappelbaum / pyepal
  Multiobjective active learning with tunable accuracy/efficiency tradeoff and clear stopping criterion.
  ☆38Updated last month
• cambiegroup / flowchem
  Flowchem is an application to simplify the control of instruments and devices commonly found in chemistry labs.
  ☆15Updated last month
• coleygroup / polymer-chemprop
  Message Passing Neural Networks for Molecule Property Prediction
  ☆37Updated 2 years ago
• coleygroup / polymer-chemprop-data
  Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"
  ☆18Updated 2 years ago
• rxn4chemistry / nmr-to-structure
  Prediction molecular structure from NMR spectra
  ☆17Updated 7 months ago
• RBCanty / MIT_AMD_Platform
  Public code base for the Accelerated Molecular Discovery (AMD) platform
  ☆10Updated 11 months ago
• IUPAC / WFChemCookbook
  The IUPAC WorldFAIR Cookbook for FAIR chemical data
  ☆20Updated last month
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆28Updated last month
• lvpp / sigma
  LVPP sigma-profile database + COSMO-SAC parametrizations
  ☆58Updated last week