Alternatives and similar repositories for molsetrep

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

• AustinT / mol_ga
  Simple, lightweight package for genetic algorithms on molecules
  ☆56Updated 9 months ago
• aspuru-guzik-group / Tartarus
  A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
  ☆77Updated 3 months ago
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆70Updated 2 months ago
• coleygroup / polymer-chemprop
  Message Passing Neural Networks for Molecule Property Prediction
  ☆45Updated 2 years ago
• luost26 / ChemProjector
  Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)
  ☆43Updated 3 weeks ago
• NTU-MedAI / MolFrag
  Obtain and organize all feasible fragmentation of molecular methods
  ☆32Updated 2 years ago
• aspuru-guzik-group / group-selfies
  ☆66Updated 2 years ago
• O-Schilter / Clipboard-to-SMILES-Converter
  Converts clipboard content to smiles and much more
  ☆62Updated last year
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆66Updated 4 months ago
• PaccMann / chemical_representation_learning_for_toxicity_prediction
  Chemical representation learning paper in Digital Discovery
  ☆61Updated last year
• valence-labs / mood-experiments
  Molecular Out-Of-Distribution
  ☆37Updated 4 months ago
• ghiander / novana
  Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆52Updated 5 months ago
• HelloJocelynLu / EFGs
  A simple molecule fragmentation method.
  ☆36Updated last year
• atomistic-machine-learning / cG-SchNet
  cG-SchNet - a conditional generative neural network for 3d molecular structures
  ☆62Updated 2 years ago
• schwallergroup / saturn
  Sample-efficient Generative Molecular Design using Memory Manipulation
  ☆60Updated 2 months ago
• nobiastx / diffusion-conformer
  Diffusion-based molecule conformer generation
  ☆41Updated last year
• schwallergroup / steer
  ☆38Updated 3 weeks ago
• wenhao-gao / SynNet
  ☆91Updated 2 years ago
• juanniwu / t-SMILES
  ☆35Updated 4 months ago
• PattanaikL / chiral_gnn
  ☆21Updated 3 years ago
• osmoai / osmordred
  Mordred port in cpp
  ☆50Updated 6 months ago
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆33Updated last year
• rxn4chemistry / disconnection_aware_retrosynthesis
  ☆30Updated 2 years ago
• keiradams / SQUID
  Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"
  ☆66Updated 8 months ago
• Academich / reagents
  Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.
  ☆27Updated 10 months ago
• alexarnimueller / surf
  Simple User-Friendly Reaction Format
  ☆17Updated 10 months ago
• YinanHuang / 3DLinker
  An E(3) Equivariant Variational Autoencoder for Molecular Linker Design
  ☆47Updated 2 years ago
• molecularinformatics / Computational-ADME
  ☆91Updated last year
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆89Updated 2 years ago
• snu-lcbc / atom-in-SMILES
  Atom-in-SMILES tokenizer for SMILES strings.
  ☆39Updated last year