Alternatives and similar repositories for MolScore:

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

• PatWalters / rd_filters
  A script to run structural alerts using the RDKit and ChEMBL
  ☆134Updated last year
• PatWalters / useful_rdkit_utils
  Some useful RDKit functions
  ☆154Updated 3 weeks ago
• isayevlab / Auto3D_pkg
  Auto3D generates low-energy conformers from SMILES/SDF
  ☆152Updated 5 months ago
• hesther / espsim
  Scoring of shape and ESP similarity with RDKit
  ☆208Updated last year
• molML / MoleculeACE
  A tool for evaluating the predictive performance on activity cliff compounds of machine learning models
  ☆171Updated 9 months ago
• openforcefield / protein-ligand-benchmark
  Protein-Ligand Benchmark Dataset for Free Energy Calculations
  ☆158Updated 5 months ago
• MolecularAI / ReinventCommunity
  ☆157Updated 2 years ago
• molecularinformatics / Computational-ADME
  ☆75Updated 11 months ago
• oxpig / DeLinker
  ☆120Updated 2 years ago
• MolecularAI / DockStream
  DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
  ☆112Updated last year
• matteoferla / Fragmenstein
  Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
  ☆180Updated last month
• mcsorkun / ChemPlot
  A python package for chemical space visualization.
  ☆129Updated last month
• maabuu / posebusters
  Plausibility checks for generated molecule poses.
  ☆241Updated 5 months ago
• MolecularAI / Lib-INVENT
  ☆56Updated last year
• CDDLeiden / DrugEx
  De Novo Drug Design with RNNs and Transformers
  ☆128Updated last month
• datamol-io / safe
  A single model for all your molecular design tasks
  ☆99Updated last month
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆58Updated last month
• rdkit / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆219Updated this week
• DrrDom / crem
  CReM: chemically reasonable mutations framework
  ☆213Updated 3 weeks ago
• molecularinformatics / roshambo
  ☆70Updated 4 months ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆70Updated last year
• swansonk14 / admet_ai
  Training and prediction scripts for Chemprop models trained on ADMET datasets
  ☆114Updated 3 months ago
• luwei0917 / DynamicBind
  repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model
  ☆221Updated 8 months ago
• IanAWatson / Lilly-Medchem-Rules
  Implementation of Lilly Medchem Rules - J Med Chem 2012
  ☆85Updated 3 months ago
• HBioquant / DiffBindFR
  Diffusion model based protein-ligand flexible docking method
  ☆98Updated 2 months ago
• connorcoley / rdchiral
  Wrapper for RDKit's RunReactants to improve stereochemistry handling
  ☆155Updated last year
• connorcoley / scscore
  ☆95Updated 3 years ago
• reymond-group / map4
  The MinHashed Atom Pair fingerprint of radius 2
  ☆112Updated last year
• MolecularAI / QSARtuna
  QSARtuna: QSAR model building with the optuna framework
  ☆109Updated 2 months ago
• basf / MolPipeline
  A Python package for processing molecules with RDKit in scikit-learn
  ☆164Updated this week