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
  ☆22Updated last year
• liutairan / eMolFrag
  eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.
  ☆49Updated 4 years ago
• fimrie / DeLinker
  ☆37Updated 4 years ago
• RMeli / gnina-torch
  🔥 PyTorch implementation of GNINA scoring function for molecular docking
  ☆65Updated 4 months ago
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆88Updated 2 years ago
• EBjerrum / molvecgen
  Molecular vectorization and batch generation
  ☆50Updated 4 years ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆80Updated last year
• cosconatilab / PyRMD
  AI-powered Virtual Screening
  ☆83Updated 2 years ago
• SeonghwanSeo / PharmacoNet
  Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)
  ☆73Updated last week
• Brian-hongyan / 3D-MCTS
  3D-MCTS: A general structure-based molecule generation method with MCTS.
  ☆42Updated last year
• theochem / B3DB
  A large benchmark dataset, Blood-Brain Barrier Database (B3DB), complied from 50 published resources.
  ☆63Updated 2 years ago
• ninglab / DiffSMol
  ☆32Updated last week
• cieplinski-tobiasz / smina-docking-benchmark
  ☆74Updated 2 years ago
• SeonghwanSeo / BBAR
  Official Github for "Molecular generative model via retrosynthetically prepared chemical building block assembly" (Advanced Science)
  ☆33Updated 4 months ago
• DrrDom / pmapper
  3D pharmacophore signatures and fingerprints
  ☆104Updated 2 months ago
• samgoldman97 / mist-cf
  Predicting MS1 precursor chemical formula from MS/MS data
  ☆20Updated last year
• frnsys / retrosynthesis_planner
  Retrosynthesis planner
  ☆59Updated 4 years ago
• recursionpharma / mole_public
  Recursion's molecular foundation model
  ☆53Updated last month
• CSUBioGroup / PGMG
  The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.
  ☆63Updated last year
• volkamerlab / kissim
  Subpocket-based fingerprint for kinase pocket comparison
  ☆34Updated last year
• MolecularAI / DockStream
  DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
  ☆122Updated 2 years ago
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆33Updated last year
• wenhao-gao / askcos_synthesizability
  ☆28Updated 2 years ago
• pluskal-lab / MassSpecGym
  MassSpecGym: A benchmark for the discovery and identification of molecules (NeurIPS 2024 Spotlight)
  ☆82Updated 2 months ago
• rdk / p2rank-datasets
  Datasets for P2Rank project. https://github.com/rdk/p2rank
  ☆21Updated 8 months ago
• cimm-kzn / 3D-MIL-QSAR
  Ligand bioactivity prediction
  ☆58Updated 11 months ago
• kaist-amsg / LocalRetro
  Retrosynthesis prediction for organic molecules with LocalRetro
  ☆97Updated last year
• LLNL / FAST
  Fusion models for Atomic and molecular STructures (FAST)
  ☆91Updated 2 years ago
• CyberCatQ / pyCADD
  A python package for computer-aid drug design.
  ☆35Updated last month
• molecularmodelinglab / plantain
  Fast and accurate molecular docking with an AI pose scoring function
  ☆40Updated last year