Alternatives and similar repositories for GHOST

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

• itakigawa / pyg_chemprop
  A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.
  ☆23Updated 3 years ago
• rdkit / PREFER
  ☆28Updated 2 years ago
• samoturk / mol2vec_notebooks
  Mol2vec notebooks for use with Binder service
  ☆29Updated 7 years ago
• TVect / mol_property
  Prediction of pKa from chemical structure using machine learning approaches，molecular similarity and so on
  ☆24Updated last year
• Carlssonlab / conformalpredictor
  Machine learning accelerated docking screens
  ☆60Updated 8 months ago
• PaccMann / paccmann_kinase_binding_residues
  Comparison of active site and full kinase sequences for drug-target affinity prediction and molecular generation. Full paper: https://pub…
  ☆37Updated 3 years ago
• LindeSchoenmaker / SMILES-corrector
  ☆28Updated last year
• jeffrichardchemistry / pyADA
  A cheminformatics package to perform Applicability Domain of molecular fingerprints based in similarity calculation.
  ☆25Updated last year
• KramerChristian / NonadditivityAnalysis
  Code to analyze SAR datasets for Nonadditivity
  ☆19Updated 4 years ago
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆34Updated last year
• rdkit / UGM_2019
  ☆16Updated 5 years ago
• XinhaoLi74 / MolPMoFiT
  ☆45Updated 3 years ago
• jku-vds-lab / cime
  cime public repository
  ☆32Updated 2 years ago
• suneelbvs / DiffDock
  Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"
  ☆26Updated 2 years ago
• greglandrum / RSC_OpenScience_Standardization_202104
  Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series
  ☆50Updated 4 years ago
• ci-lab-cz / ibenchmark
  Benchmark interpretation of QSAR models
  ☆15Updated 3 years ago
• openkinome / kinodata
  Collection of scripts / notebooks to reliably select datasets
  ☆29Updated last year
• tevang / tutorials
  Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.
  ☆35Updated 4 years ago
• rinikerlab / molecular_time_series
  Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9
  ☆20Updated last year
• bayer-science-for-a-better-life / neuraldecipher
  Implementation of the paper "Neuraldecipher - Reverse-engineering extended-connectivity fingerprints (ECFPs) to their molecular structure…
  ☆26Updated 5 years ago
• AstraZeneca / hsqc_structure_elucidation
  Implementation of the SGNN graph neural network for 1H and 13C NMR prediction and a tool for distinguishing different molecules based on …
  ☆15Updated 2 years ago
• UA-Libraries-Research-Data-Services / CSN_tutorial
  Jupyter Notebook Tutorials for Creating Chemical Space Networks
  ☆36Updated last year
• ncordeirfcup / QSAR-Co-X
  ☆14Updated 2 years ago
• ncats / ld50-multitask
  Official repository for multitask deep learning models.
  ☆19Updated 4 years ago
• rdkit / AutomatedSeriesClassification
  ☆23Updated 4 years ago
• josejimenezluna / xaibench_tf
  Supporting models and data to doi 10.1021/acs.jcim.1c01163
  ☆15Updated 3 years ago
• isidroc / bioalerts
  Derivation of structural alerts from bioactivity data sets
  ☆30Updated 9 years ago
• MolecularAI / Deep-Drug-Coder
  ☆17Updated 2 years ago
• vogt-m / ccbmlib
  Modeling Tanimoto distributions for RDKit
  ☆18Updated 5 years ago
• XinhaoLi74 / Hierarchical-QSAR-Modeling
  ☆31Updated 5 years ago