Alternatives and similar repositories for retrotemp

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

• moyiming1 / Retrosynthesis-pathway-ranking
  ☆21Updated 4 years ago
• jsschreck / retroRL
  Learning retrosynthetic pathway design using simulated experience
  ☆20Updated 6 years ago
• bigchem / retrosynthesis
  Applying deep neural networks for retrosynthesis tasks
  ☆36Updated 5 years ago
• stan-his / DeepFMPO
  Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"
  ☆70Updated 4 years ago
• Coughy1991 / Reaction_condition_recommendation
  Code for training machine learning model for reaction condition prediction
  ☆42Updated 5 years ago
• undeadpixel / reinvent-scaffold-decorator
  A SMILES-based encoder-decoder architecture for molecular scaffold decoration
  ☆80Updated 5 years ago
• yanfeiguan / chemprop-atom-bond
  Message Passing Neural Networks for Atomic/Bond Property Prediction
  ☆18Updated 4 years ago
• YuYaoYang2333 / SyntaLinker
  Automatic Fragment Linking with Deep Conditional Transformer Neural Networks
  ☆56Updated 3 years ago
• CanisW / TF3P
  Three-dimensional force fields fingerprints
  ☆28Updated 3 years ago
• connorcoley / scscore
  ☆100Updated 4 years ago
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆44Updated 4 years ago
• reymond-group / RAscore
  Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
  ☆84Updated 3 years ago
• liutairan / eMolFrag
  eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.
  ☆49Updated 4 years ago
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆44Updated 3 years ago
• PKUMDL-AI / AutoSynRoute
  ☆44Updated 5 years ago
• jrwnter / mso
  Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…
  ☆79Updated 4 years ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆79Updated last year
• ETHmodlab / BIMODAL
  Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).
  ☆51Updated 5 years ago
• frnsys / retrosynthesis_planner
  Retrosynthesis planner
  ☆59Updated 4 years ago
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆88Updated 2 years ago
• deep-scaffold / deep_scaffold
  ☆26Updated 5 years ago
• iwatobipen / py4chemoinformatics
  Python for chemoinformatics
  ☆51Updated 6 years ago
• jensengroup / GB_GA
  Graph-based genetic algorithm
  ☆88Updated 4 years ago
• mahendra-awale / medchem_moves
  ☆45Updated 4 years ago
• pandegroup / reaction_prediction_seq2seq
  ☆65Updated 5 years ago
• jensengroup / GB-GM
  Graph-based generative model
  ☆25Updated 6 years ago
• bigchem / synthesis
  Contains results and data from Augmented Transformer article
  ☆37Updated 4 years ago
• MolecularAI / aizynthtrain
  Tools to train synthesis prediction models
  ☆25Updated last year
• cimm-kzn / 3D-MIL-QSAR
  Ligand bioactivity prediction
  ☆58Updated 11 months ago
• wenhao-gao / askcos_synthesizability
  ☆28Updated 2 years ago