Alternatives and similar repositories for molgrad

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

• josejimenezluna / molgrad
  Supporting code for doi 10.1021/acs.jcim.0c01344
  ☆23Updated 3 years ago
• chembl / compound_target_pairs_dataset
  Automatic extraction of interacting compound-target pairs from ChEMBL.
  ☆18Updated last month
• cadd-synthetic / GASA
  Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism
  ☆22Updated 2 years ago
• kimeguida / POEM
  Pocket-Oriented Elaboration of Molecules: application to CDK8 inhibition
  ☆14Updated 2 years ago
• LindeSchoenmaker / SMILES-corrector
  ☆28Updated last year
• PatWalters / EFMC
  Code to accompany "Practical Cheminformatics With Open Source Software"
  ☆16Updated 3 years ago
• cbouy / ProLIF
  Protein-Ligand Interaction Fingerprints
  ☆21Updated 4 years ago
• volkamerlab / kissim
  Subpocket-based fingerprint for kinase pocket comparison
  ☆34Updated 2 years ago
• Accio / AMIDD
  Introduction to Applied Mathematics and Informatics in Drug Discovery (AMIDD)
  ☆32Updated this week
• kimeguida / ProCare
  ProCare: A Point Cloud Registration Approach to Align Protein Cavities
  ☆30Updated 2 years ago
• Saminakausar / Automated-framework-for-QSAR-model-building
  ☆10Updated 6 years ago
• ram-compbio / CANDO
  Computational Analysis of Novel Drug Opportunities
  ☆39Updated last week
• Laboratoire-de-Chemoinformatique / hyfactor
  Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".
  ☆18Updated 2 years ago
• openkinome / kinodata
  Collection of scripts / notebooks to reliably select datasets
  ☆29Updated last year
• davidbuterez / mf-pcba
  Source code accompanying the 'MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning' paper
  ☆29Updated 3 months ago
• ci-lab-cz / ibenchmark
  Benchmark interpretation of QSAR models
  ☆15Updated 3 years ago
• pgniewko / solubility
  My (small) research project in solubility of drug-like molecules
  ☆18Updated 4 years ago
• sirimullalab / openDMPK
  Open Drug Metabolism & PharmacoKinetics (OpenDMPK) is an open source data resource and toolkit for predicting drug metabolism and pharmac…
  ☆26Updated 3 years ago
• volkamerlab / ai_in_medicine
  ☆37Updated 3 years ago
• zjujdj / MetalProGNet
  ☆13Updated last year
• DIFACQUIM / ECIF
  Extended Connectivity Interaction Features
  ☆31Updated 4 years ago
• uibcdf / PyPharmer
  Python API for Pharmer
  ☆12Updated 6 years ago
• iwatobipen / vs_vina
  ☆13Updated 4 years ago
• PatWalters / chembl_sim
  ChEMBL Similarity Search
  ☆17Updated 4 years ago
• bio-hpc / metascreener
  Collection of scripts that integrates docking, virtual screening, similarity and molecular modeling programs.
  ☆26Updated last week
• dkoes / show_contacts
  PyMOL Plugin for displaying polar contacts
  ☆17Updated 6 years ago
• fimrie / DEVELOP
  ☆14Updated 3 years ago
• czodrowskilab / pka
  ☆10Updated 6 years ago
• srijitseal / PKSmart
  PKSmart: Predicting PK properties using Chemical Structures
  ☆17Updated last month
• BeckResearchLab / PyMolSAR
  A Python toolkit to compute molecular features and predict activities and properties of small molecules
  ☆21Updated 3 years ago