Alternatives and similar repositories for reinvent-scaffold-decorator

Users that are interested in reinvent-scaffold-decorator are comparing it to the libraries listed below

• cieplinski-tobiasz / smina-docking-benchmark
  ☆71Updated 2 years ago
• jrwnter / mso
  Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…
  ☆77Updated 4 years ago
• maxime-langevin / scaffold-constrained-generation
  ☆37Updated 4 years ago
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆86Updated 2 years ago
• MolecularAI / Lib-INVENT
  ☆56Updated 2 years ago
• jaechanglim / GGM
  graph generative model for molecule
  ☆39Updated 5 years ago
• ETHmodlab / virtual_libraries
  Supporting code for the paper «Generative molecular design in low data regimes»
  ☆65Updated 3 years ago
• connorcoley / scscore
  ☆96Updated 4 years ago
• undeadpixel / reinvent-randomized
  Recurrent Neural Network using randomized SMILES strings to generate molecules
  ☆93Updated 5 years ago
• reymond-group / RAscore
  Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
  ☆83Updated 3 years ago
• oxpig / DeLinker
  ☆125Updated 2 years ago
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆31Updated last year
• stan-his / DeepFMPO
  Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"
  ☆70Updated 4 years ago
• oxpig / DEVELOP
  ☆55Updated last year
• biomed-AI / DRlinker
  ☆24Updated 2 years ago
• fimrie / DeLinker
  ☆38Updated 4 years ago
• wenhao-gao / askcos_synthesizability
  ☆28Updated 2 years ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆78Updated last year
• MolecularAI / PaRoutes
  Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.
  ☆73Updated 9 months ago
• wenhao-gao / SynNet
  ☆88Updated 2 years ago
• marcopodda / fragment-based-dgm
  Code for the paper "A Deep Generative Model for Fragment-Based Molecule Generation" (AISTATS 2020)
  ☆66Updated 2 years ago
• BenevolentAI / guacamol_baselines
  Baselines models for GuacaMol benchmarks
  ☆138Updated last year
• liutairan / eMolFrag
  eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.
  ☆49Updated 4 years ago
• ETHmodlab / BIMODAL
  Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).
  ☆52Updated 4 years ago
• drorlab / combind
  Integrated physics-based and ligand-based modeling.
  ☆62Updated 2 years ago
• MolecularAI / MolBART
  Pretrained SMILES transformation model for finetuning for diverse molecular tasks.
  ☆44Updated 3 years ago
• aspuru-guzik-group / stoned-selfies
  This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…
  ☆127Updated 9 months ago
• bigchem / synthesis
  Contains results and data from Augmented Transformer article
  ☆38Updated 4 years ago
• shenwanxiang / ChemBench
  MoleculeNet benchmark dataset & MolMapNet dataset
  ☆64Updated 3 years ago
• jkwang93 / ChemistGA
  ☆24Updated 2 years ago