zinph / ChemX

Related projects ⓘ

Alternatives and complementary repositories for ChemX

• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 4 years ago
• DrrDom / spci
  Tool for mining structure-property relationships from chemical datasets
  ☆16Updated 2 weeks ago
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆43Updated 2 years ago
• hesther / templatecorr
  Hierarchical template correction for chemical reactions
  ☆14Updated 3 months ago
• pablo-arantes / Cloud-Bind
  Cloud-based Drug Binding Structure Prediction
  ☆33Updated 2 months ago
• yanfeiguan / chemprop-atom-bond
  Message Passing Neural Networks for Atomic/Bond Property Prediction
  ☆17Updated 3 years ago
• PatWalters / EFMC
  Code to accompany "Practical Cheminformatics With Open Source Software"
  ☆16Updated 2 years ago
• RPirie96 / RGMolSA
  ☆33Updated 8 months ago
• openkinome / kinodata
  Collection of scripts / notebooks to reliably select datasets
  ☆26Updated 9 months ago
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆35Updated last year
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆40Updated 3 years ago
• moyiming1 / Retrosynthesis-pathway-ranking
  ☆21Updated 4 years ago
• samplchallenges / SAMPL9
  ☆29Updated last year
• Albert-Lau-Lab / tactics_protein_analysis
  ☆17Updated 9 months ago
• KramerChristian / NonadditivityAnalysis
  Code to analyze SAR datasets for Nonadditivity
  ☆18Updated 3 years ago
• rdkit / PREFER
  ☆28Updated last year
• PatWalters / sfi
  An implementation of the Solubility Forecast Index (SFI)
  ☆19Updated 2 years ago
• vfscalfani / CSN_tutorial
  Jupyter Notebook Tutorials for Creating Chemical Space Networks
  ☆32Updated 10 months ago
• rdkit / shape-it
  Updated version of Silicos-it's shape-based alignment tool
  ☆40Updated 7 months ago
• iipharma / pharmamind-molminer
  PharmaMind® is an innovative drug discovery platform that integrates advanced artificial intelligence and computational simulation design…
  ☆20Updated 2 years ago
• czodrowskilab / 5minfame
  ☆35Updated last year
• Laboratoire-de-Chemoinformatique / Reaction_Data_Cleaning
  Chemical reaction data cleaning
  ☆30Updated 2 years ago
• michellab / BioSimSpaceTutorials
  ☆25Updated 10 months ago
• dfhahn / protein-ligand-benchmark-analysis
  ☆20Updated last year
• PatWalters / chembl_sim
  ChEMBL Similarity Search
  ☆17Updated 3 years ago
• DrugBud-Suite / DockM8
  All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
  ☆34Updated last month
• n-yoshikawa / retrosynthesis_bot
  Twitter retrosynthesis bot
  ☆11Updated 2 years ago
• LindeSchoenmaker / SMILES-corrector
  ☆23Updated 6 months ago
• pfizer-opensource / TorsionNet
  A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM
  ☆34Updated last year
• MolecularAI / reinvent-hitl
  Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".
  ☆22Updated last year