Alternatives and similar repositories for solv_gnn

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

• yoniLc / GeometricTransformerMolecule
  Transformer for End to End Molecule Property Prediction
  ☆11Updated 3 years ago
• isayevlab / aimnetnse
  AIMNet-NSE model
  ☆46Updated last year
• nobiastx / diffusion-conformer
  Diffusion-based molecule conformer generation
  ☆42Updated last year
• czodrowskilab / Machine-learning-meets-pKa
  ☆76Updated 2 years ago
• xiaoruiDong / RDMC
  Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.
  ☆28Updated 6 months ago
• adalke / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆24Updated last year
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆47Updated 4 years ago
• wolberlab / dynophores
  Dynamic pharmacophore modeling of molecular interactions
  ☆36Updated last year
• suneelbvs / DiffDock
  Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"
  ☆26Updated 2 years ago
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆82Updated 6 months ago
• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆29Updated 3 years ago
• NREL / alfabet
  Machine learning predictions of bond dissociation energy
  ☆65Updated last year
• whoyouwith91 / solvation_energy_prediction
  This repo contains the codes to run solvation free energy prediction.
  ☆11Updated 3 years ago
• rinikerlab / GNNImplicitSolvent
  Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations
  ☆50Updated 5 months ago
• ccdc-opensource / csd-python-api-scripts
  Example scripts using the CSD Python API
  ☆81Updated last month
• rnepal2 / Solubility-Prediction-with-Graph-Neural-Networks
  GNN, GCN, Molecular Solubility, RDKit, Cheminformatics
  ☆44Updated 4 months ago
• owencqueen / PolymerGNN
  Polymer property prediction with GNNs and deep set learning.
  ☆24Updated 2 years ago
• aspuru-guzik-group / Tartarus
  A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
  ☆78Updated 5 months ago
• patonlab / CASCADE
  CAlculation of NMR Chemical Shifts using Deep LEarning
  ☆58Updated 2 years ago
• jvalegre / robert
  Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…
  ☆50Updated this week
• yanfeiguan / reactivity_predictions_substitution
  Platforms to predict reactivity for substitution reactions.
  ☆20Updated 4 years ago
• rdkit / PREFER
  ☆28Updated 2 years ago
• molecularinformatics / roshambo2
  ☆25Updated 2 months ago
• mqcomplab / MultipleComparisons
  ☆39Updated 3 years ago
• Shualdon / QupKake
  ☆31Updated last year
• patonlab / DBSTEP
  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …
  ☆55Updated 11 months ago
• tiantz17 / MolSHAP
  Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"
  ☆24Updated 2 years ago
• pnnl / solubility-prediction-paper
  ☆15Updated 3 years ago
• cimm-kzn / CGRtools
  CGRs, molecules and reactions manipulation
  ☆49Updated 2 years ago
• MolecularAI / Lib-INVENT
  ☆58Updated 2 years ago