Alternatives and similar repositories for Cheminformatics

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

• czodrowskilab / Machine-learning-meets-pKa
  ☆76Updated 2 years ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆88Updated last year
• Shihang-Wang-58 / DeepSA
  A Deep-learning Driven Predictor of Compound Synthesis Accessibility
  ☆34Updated 4 months ago
• knu-lcbc / RetroTRAE
  Retrosynthetic prediction with Atom Environments
  ☆37Updated 2 years ago
• kotori-y / pySmash
  Smash molecule and obtain significant fragments
  ☆19Updated 4 years ago
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆82Updated 9 months ago
• liutairan / eMolFrag
  eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.
  ☆49Updated 5 years ago
• MolecularAI / Lib-INVENT
  ☆58Updated 2 years ago
• micahwang / RELATION
  ☆17Updated 2 years ago
• clinfo / SBMolGen
  ☆42Updated 3 years ago
• cimm-kzn / 3D-MIL-QSAR
  Conformer multi-instance machine Learning
  ☆59Updated last week
• yydiao1025 / MacFrag
  ☆27Updated 2 years ago
• bm2-lab / DeepReac
  ☆16Updated 4 years ago
• Merck / matcher
  Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…
  ☆62Updated last year
• grisoniFr / scaffold_hopping_whales
  Code to perform scaffold hopping and virtual screening using WHALES descriptors.
  ☆31Updated 4 years ago
• meddwl / psearch
  3D ligand-based pharmacophore modeling
  ☆50Updated 5 months ago
• Coughy1991 / Reaction_condition_recommendation
  Code for training machine learning model for reaction condition prediction
  ☆47Updated 5 years ago
• yanfeiguan / reactivity_predictions_substitution
  Platforms to predict reactivity for substitution reactions.
  ☆20Updated 4 years ago
• wzxxxx / MGA
  MGA
  ☆44Updated 4 years ago
• YuYaoYang2333 / SyntaLinker
  Automatic Fragment Linking with Deep Conditional Transformer Neural Networks
  ☆56Updated 3 years ago
• Lleyton-Ariton / molecule-generation
  Molecular SMILE generation with recurrent neural networks
  ☆20Updated 2 months ago
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆72Updated 6 months ago
• deep-scaffold / deep_scaffold
  ☆25Updated 5 years ago
• oxpig / DEVELOP
  ☆55Updated last year
• ifyoungnet / ADMETlab
  A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.
  ☆75Updated last year
• reymond-group / RAscore
  Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
  ☆90Updated 4 years ago
• hcji / PyFingerprint
  Python tool for generate fingerprints of a molecule
  ☆83Updated 3 months ago
• EBjerrum / molvecgen
  Molecular vectorization and batch generation
  ☆50Updated 4 years ago
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆79Updated 2 years ago
• DrugBud-Suite / CADD_Vault
  ☆58Updated 6 months ago