Alternatives and similar repositories for Retention-Time-Prediction-for-Chromatographic-Enantioseparation:

Users that are interested in Retention-Time-Prediction-for-Chromatographic-Enantioseparation are comparing it to the libraries listed below

• cadd-synthetic / GASA
  Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism
  ☆20Updated last year
• Brian-hongyan / 3D-MCTS
  3D-MCTS: A general structure-based molecule generation method with MCTS.
  ☆42Updated 10 months ago
• kotori-y / pySmash
  Smash molecule and obtain significant fragments
  ☆17Updated 3 years ago
• EBjerrum / molvecgen
  Molecular vectorization and batch generation
  ☆52Updated 4 years ago
• Coughy1991 / Reaction_condition_recommendation
  Code for training machine learning model for reaction condition prediction
  ☆41Updated 4 years ago
• kotori-y / Scopy
  An integrated negative design python library for desirable HTS/VS database design
  ☆45Updated 2 years ago
• SeonghwanSeo / PharmacoNet
  Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)
  ☆70Updated 2 months ago
• samgoldman97 / mist-cf
  Predicting MS1 precursor chemical formula from MS/MS data
  ☆19Updated last year
• liutairan / eMolFrag
  eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.
  ☆49Updated 4 years ago
• cosconatilab / PyRMD
  AI-powered Virtual Screening
  ☆81Updated last year
• MolecularAI / DockStream
  DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
  ☆116Updated 2 years ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆76Updated last year
• cimm-kzn / 3D-MIL-QSAR
  Ligand bioactivity prediction
  ☆55Updated 9 months ago
• ETHmodlab / virtual_libraries
  Supporting code for the paper «Generative molecular design in low data regimes»
  ☆65Updated 3 years ago
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆32Updated last year
• samgoldman97 / mist
  Encoding MS/MS spectra using formula transformers for inferring molecular properties
  ☆54Updated 10 months ago
• SeonghwanSeo / DeepDL
  Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)
  ☆19Updated last week
• wzxxxx / MGA
  MGA
  ☆42Updated 4 years ago
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆86Updated last year
• pnnl / darkchem
  ☆31Updated 4 months ago
• Wang-Lin-boop / GeminiMol
  Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…
  ☆50Updated last month
• Xundrug / AA-Score-Tool
  a tool for protein-ligand binding affinity prediction
  ☆36Updated 2 years ago
• drorlab / combind
  Integrated physics-based and ligand-based modeling.
  ☆61Updated 2 years ago
• XinhaoLi74 / MolPMoFiT
  ☆46Updated 2 years ago
• ifyoungnet / ADMETlab
  A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.
  ☆65Updated 10 months ago
• pluskal-lab / MassSpecGym
  MassSpecGym: A benchmark for the discovery and identification of molecules (NeurIPS 2024 Spotlight)
  ☆67Updated last month
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆68Updated last month
• RyanZR / labodock
  LABODOCK: A Colab-Based Molecular Docking Tools
  ☆45Updated 2 months ago
• Actelion / openchemlib-hyperspace
  substructure search in large combinatorial spaces using openchemlib
  ☆21Updated 3 months ago
• MolecularAI / Lib-INVENT
  ☆56Updated 2 years ago