Alternatives and similar repositories for FastJTNNpy3

Users that are interested in FastJTNNpy3 are comparing it to the libraries listed below

• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆85Updated last year
• connorcoley / scscore
  ☆105Updated 4 years ago
• reymond-group / RAscore
  Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
  ☆89Updated 4 years ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆76Updated 2 years ago
• MolecularAI / Lib-INVENT
  ☆56Updated 2 years ago
• jaechanglim / GGM
  graph generative model for molecule
  ☆39Updated 5 years ago
• knu-lcbc / RetroTRAE
  Retrosynthetic prediction with Atom Environments
  ☆37Updated 2 years ago
• ETHmodlab / BIMODAL
  Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).
  ☆52Updated 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
• liutairan / eMolFrag
  eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.
  ☆49Updated 5 years ago
• keiradams / SQUID
  Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"
  ☆66Updated 9 months ago
• ETHmodlab / virtual_libraries
  Supporting code for the paper «Generative molecular design in low data regimes»
  ☆64Updated 4 years ago
• coleygroup / del_qsar
  ☆30Updated 3 years ago
• MolecularAI / pysmilesutils
  Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)
  ☆81Updated last year
• aspuru-guzik-group / Tartarus
  A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
  ☆77Updated 4 months ago
• oxpig / DeLinker
  ☆128Updated 2 years ago
• undeadpixel / reinvent-randomized
  Recurrent Neural Network using randomized SMILES strings to generate molecules
  ☆93Updated 5 years ago
• molecularinformatics / Computational-ADME
  ☆92Updated last year
• coleygroup / Graph2SMILES
  ☆60Updated last year
• MolecularAI / PaRoutes
  Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.
  ☆81Updated last year
• PatWalters / TS
  Thompson Sampling
  ☆74Updated 4 months ago
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆70Updated 3 months ago
• KeenThera / SECSE
  Systemic Evolutionary Chemical Space Exploration for Drug Discovery
  ☆85Updated last week
• molecule-generator-collection / ChemTSv2
  Refined and extended version of ChemTS
  ☆112Updated 3 weeks ago
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆89Updated last week
• HyunSeobKim / CHEM-BERT
  pre-training BERT with molecular data
  ☆48Updated 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…
  ☆129Updated last year
• playmolecule / ligdream
  Novel molecules from a reference shape!
  ☆83Updated last year
• cimm-kzn / 3D-MIL-QSAR
  Ligand bioactivity prediction
  ☆58Updated last year
• ghiander / novana
  Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆52Updated 6 months ago