Alternatives and similar repositories for scscore

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

• reymond-group / RAscore
  Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
  ☆85Updated 3 years ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆82Updated last year
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆69Updated 2 months ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆76Updated 2 years ago
• connorcoley / rdchiral
  Wrapper for RDKit's RunReactants to improve stereochemistry handling
  ☆162Updated last year
• EliLillyCo / LillyMol
  LillyMol Public Code
  ☆108Updated 11 months ago
• undeadpixel / reinvent-randomized
  Recurrent Neural Network using randomized SMILES strings to generate molecules
  ☆93Updated 5 years ago
• MolecularAI / PaRoutes
  Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.
  ☆79Updated last year
• MolecularAI / Lib-INVENT
  ☆56Updated 2 years ago
• isayevlab / Auto3D_pkg
  Auto3D generates low-energy conformers from SMILES/SDF
  ☆174Updated 2 months ago
• PatWalters / rd_filters
  A script to run structural alerts using the RDKit and ChEMBL
  ☆145Updated 2 years ago
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆78Updated 2 years ago
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆88Updated 2 years ago
• pandegroup / reaction_prediction_seq2seq
  ☆65Updated 5 years ago
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆81Updated 6 months 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
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆65Updated 4 months ago
• cimm-kzn / CGRtools
  CGRs, molecules and reactions manipulation
  ☆48Updated 2 years ago
• PatWalters / TS
  Thompson Sampling
  ☆71Updated 3 months ago
• MCompChem / fep-benchmark
  Benchmark set for relative free energy calculations.
  ☆110Updated last year
• DrrDom / pmapper
  3D pharmacophore signatures and fingerprints
  ☆106Updated 2 months ago
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆70Updated 4 months ago
• Bibyutatsu / FastJTNNpy3
  AI for discovering 100% valid drug like molecules, a combination of VAE-JTNN and bayesian optimization, an optimized Python 3 Version of …
  ☆51Updated 5 years ago
• molecularinformatics / Computational-ADME
  ☆90Updated last year
• undeadpixel / reinvent-scaffold-decorator
  A SMILES-based encoder-decoder architecture for molecular scaffold decoration
  ☆81Updated 5 years ago
• mcsorkun / ChemPlot
  A python package for chemical space visualization.
  ☆146Updated 7 months ago
• IanAWatson / Lilly-Medchem-Rules
  Implementation of Lilly Medchem Rules - J Med Chem 2012
  ☆90Updated 4 months ago
• liutairan / eMolFrag
  eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.
  ☆49Updated 4 years ago
• connorcoley / retrosim
  ☆84Updated 7 years ago
• ETHmodlab / virtual_libraries
  Supporting code for the paper «Generative molecular design in low data regimes»
  ☆64Updated 4 years ago