Alternatives and similar repositories for bayesian_retro

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

• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆44Updated 3 years ago
• LindeSchoenmaker / SMILES-corrector
  ☆28Updated last year
• moyiming1 / Retrosynthesis-pathway-ranking
  ☆21Updated 4 years ago
• cadd-synthetic / GASA
  Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism
  ☆22Updated last year
• duaibeom-zz / MolFinder
  ☆17Updated 4 years ago
• larngroup / DiverseDRL
  ☆12Updated 4 years ago
• sekijima-lab / mermaid
  ☆12Updated 3 years ago
• MolecularAI / Lib-INVENT-dataset
  ☆20Updated 2 years ago
• MolecularAI / DockStreamCommunity
  ☆26Updated 2 years ago
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 5 years ago
• grisoniFr / whales_descriptors
  python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors
  ☆26Updated 4 years ago
• DrrDom / spci
  Tool for mining structure-property relationships from chemical datasets
  ☆16Updated 9 months ago
• pzc / herg_chembl_jcim
  RDKit code for the JCIM article
  ☆16Updated 12 years ago
• deep-scaffold / deep_scaffold
  ☆25Updated 5 years ago
• connorcoley / retrotemp
  Retrosynthesis by template prediction (a la Segler and Waller)
  ☆30Updated 6 years ago
• xchem / fragalysis-package
  A repo for analysis of ensembles of protein-ligand complexes
  ☆30Updated 6 months ago
• josejimenezluna / molgrad
  Supporting code for doi 10.1021/acs.jcim.0c01344
  ☆23Updated 2 years ago
• jku-vds-lab / cime
  cime public repository
  ☆33Updated 2 years ago
• MolecularAI / reinvent-hitl
  Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".
  ☆22Updated 2 years ago
• TieuLongPhan / SynTemp
  Graph based Reaction Template Extraction
  ☆29Updated last month
• MolecularAI / Icolos
  Icolos: A workflow manager for structure based post-processing of de novo generated small molecules
  ☆55Updated 2 years ago
• cbouy / ProLIF
  Protein-Ligand Interaction Fingerprints
  ☆20Updated 4 years ago
• volkamerlab / kissim
  Subpocket-based fingerprint for kinase pocket comparison
  ☆34Updated last year
• pfizer-opensource / torsional-strain
  ☆20Updated 2 years ago
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆44Updated 4 years ago
• yanfeiguan / reactivity_predictions_substitution
  Platforms to predict reactivity for substitution reactions.
  ☆20Updated 4 years ago
• bigchem / retrosynthesis
  Applying deep neural networks for retrosynthesis tasks
  ☆37Updated 5 years ago
• alexarnimueller / SMILES_generator
  Generative RNN for molecule de novo design
  ☆18Updated 3 years ago
• bayer-science-for-a-better-life / neuraldecipher
  Implementation of the paper "Neuraldecipher - Reverse-engineering extended-connectivity fingerprints (ECFPs) to their molecular structure…
  ☆26Updated 4 years ago
• RekerLab / DeepDelta
  DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…
  ☆47Updated last year