Alternatives and similar repositories for MolScore

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

• MolecularAI / ReinventCommunity
  ☆174Updated 3 years ago
• isayevlab / Auto3D_pkg
  Auto3D generates low-energy conformers from SMILES/SDF
  ☆187Updated 2 weeks ago
• PatWalters / rd_filters
  A script to run structural alerts using the RDKit and ChEMBL
  ☆155Updated 2 years ago
• molML / MoleculeACE
  A tool for evaluating the predictive performance on activity cliff compounds of machine learning models
  ☆205Updated 11 months ago
• openforcefield / protein-ligand-benchmark
  Protein-Ligand Benchmark Dataset for Free Energy Calculations
  ☆214Updated last year
• hesther / espsim
  Scoring of shape and ESP similarity with RDKit
  ☆232Updated 5 months ago
• matteoferla / Fragmenstein
  Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
  ☆204Updated last year
• CDDLeiden / DrugEx
  De Novo Drug Design with RNNs and Transformers
  ☆167Updated 3 weeks ago
• rdkit / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆272Updated 2 weeks ago
• swansonk14 / admet_ai
  Training and prediction scripts for Chemprop models trained on ADMET datasets
  ☆260Updated 4 months ago
• PatWalters / useful_rdkit_utils
  Some useful RDKit functions
  ☆215Updated 3 weeks ago
• datamol-io / safe
  A single model for all your molecular design tasks
  ☆168Updated 4 months ago
• DrrDom / crem
  CReM: chemically reasonable mutations framework
  ☆261Updated last month
• connorcoley / rdchiral
  Wrapper for RDKit's RunReactants to improve stereochemistry handling
  ☆184Updated 2 years ago
• basf / MolPipeline
  A Python package for processing molecules with RDKit in scikit-learn
  ☆212Updated this week
• MolecularAI / deep-molecular-optimization
  Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer
  ☆152Updated 2 years ago
• oxpig / DeLinker
  ☆135Updated 3 years ago
• molecularinformatics / Computational-ADME
  ☆100Updated last year
• rxn4chemistry / rxnfp
  Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…
  ☆199Updated 4 years ago
• GHeinzelmann / BAT.py
  The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…
  ☆219Updated last week
• mqcomplab / bitbirch
  BitBIRCH clustering algorithm
  ☆116Updated 3 months ago
• plinder-org / plinder
  Protein Ligand INteraction Dataset and Evaluation Resource
  ☆271Updated 2 months ago
• chembl / ChEMBL_Structure_Pipeline
  ChEMBL database structure pipelines
  ☆229Updated 2 months ago
• luancarvalhomartins / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆204Updated 2 years ago
• t7morgen / misato-dataset
  ☆234Updated 2 months ago
• coleygroup / molpal
  active learning for accelerated high-throughput virtual screening
  ☆201Updated last year
• chembl / FPSim2
  Simple package for fast molecular similarity searches
  ☆161Updated this week
• MolecularAI / DockStream
  DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
  ☆129Updated 2 years ago
• HFooladi / GNNs-For-Chemists
  Implementations of different GNNs from scratch for chemists
  ☆161Updated last month
• gnina / models
  Trained caffe models
  ☆97Updated 2 years ago