Alternatives and similar repositories for nmrgnn

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

• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆42Updated last year
• 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…
  ☆55Updated last year
• openkinome / kinoml
  Structure-informed machine learning for kinase modeling
  ☆59Updated this week
• ppqm / ppqm
  Enable cheminformatics and quantum chemistry
  ☆77Updated last year
• czodrowskilab / 5minfame
  ☆38Updated 2 years ago
• asapdiscovery / asapdiscovery
  Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium
  ☆45Updated this week
• josejimenezluna / delfta
  Δ-QML for medicinal chemistry
  ☆105Updated 8 months ago
• samplchallenges / SAMPL9
  ☆31Updated 2 years ago
• gnina / SolTranNet
  Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility
  ☆39Updated 4 years ago
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆91Updated 4 months ago
• PatWalters / practical_cheminformatics_posts
  Practical Cheminformatics Blog Posts
  ☆67Updated last month
• NREL / alfabet
  Machine learning predictions of bond dissociation energy
  ☆66Updated last year
• iwatobipen / py4chemoinformatics
  Python for chemoinformatics
  ☆52Updated 6 years ago
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆76Updated 7 months ago
• AustinT / mol_ga
  Simple, lightweight package for genetic algorithms on molecules
  ☆62Updated last year
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆34Updated last year
• MobleyLab / GuthrieSolv
  Experimental small molecule hydration free energy dataset
  ☆30Updated 3 years ago
• apahl / mol_frame
  Chemical Structure Handling for Pandas DataFrames
  ☆34Updated 2 years ago
• MobleyLab / chemper
  Repository for Chemical Perception Sampling Tools
  ☆21Updated last year
• ncats / ncats-adme
  The source code for ADME@NCATS application that hosts prediction models for ADME properties. Link to application: https://opendata.ncats.…
  ☆39Updated 2 weeks ago
• datamol-io / splito
  Machine Learning dataset splitting for life sciences.
  ☆36Updated last year
• jr-marchand / caviar
  // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition
  ☆45Updated 2 years ago
• cieplinski-tobiasz / smina-docking-benchmark
  ☆76Updated 3 years ago
• greglandrum / aisem23
  Repository for the SCS Spring School on Digital Chemistry
  ☆21Updated 2 years ago
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆91Updated 9 months ago
• oxpig / CoPriNet
  Deep learning for compound price prediction
  ☆19Updated last year
• KMNitesh05 / GROMACS_tutorial
  ☆40Updated 2 years ago
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆47Updated 4 years ago
• rdkit / UGM_2021
  Materials from the (virtual) 2021 RDKit UGM
  ☆38Updated 4 years ago
• choderalab / espaloma-charge
  Standalone charge assignment from Espaloma framework.
  ☆46Updated 2 months ago