Alternatives and similar repositories for MACAW

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

• jcheminform / fpadmet
  ☆9Updated 3 years ago
• jairesdesousa / guidemol
  GUIDEMOL: a Python graphical user interface for molecular descriptors based on RDKit
  ☆12Updated last year
• iwatobipen / vs_vina
  ☆14Updated 3 years ago
• uibcdf / PyPharmer
  Python API for Pharmer
  ☆12Updated 6 years ago
• Laboratoire-de-Chemoinformatique / hyfactor
  Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".
  ☆18Updated 2 years ago
• YoshidomeGroup-Hydration / gr-predictor
  ☆15Updated 3 months ago
• dkoes / GNINA-1.0
  Paper for release
  ☆11Updated 3 years ago
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 5 years ago
• dkoes / conformer_analysis
  ☆15Updated last year
• michael1788 / hybridCLMs
  Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»
  ☆11Updated 3 years ago
• chembl / compound_target_pairs_dataset
  Automatic extraction of interacting compound-target pairs from ChEMBL.
  ☆17Updated last month
• moldyn / Clustering
  Robust and stable clustering of molecular dynamics simulation trajectories.
  ☆18Updated 2 years ago
• ncats / herg-ml
  ☆16Updated 2 years ago
• ljmartin / mmpbsa_from_openmm
  example demonstrating a free energy estimation starting from OFF and OpenMM
  ☆11Updated 4 years ago
• oxpig / fragment-ranking
  A method for ranking fragments by how much novel information they give about protein targets in fragment screens. When using the results …
  ☆9Updated 2 years ago
• LindeSchoenmaker / SMILES-corrector
  ☆27Updated last year
• compsciencelab / PromptSMILES
  Scaffold decoration and fragment linking with chemical language models and RL
  ☆26Updated 3 months ago
• PatWalters / chembl_sim
  ChEMBL Similarity Search
  ☆17Updated 4 years ago
• sdecesco / CNS_MPO
  Python code that takes a SDF file as input to calculate the central nervous system multiparameter optimization (CNS MPO) score
  ☆11Updated 6 years ago
• mcsorkun / AqSolPred-web
  Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).
  ☆10Updated 8 months ago
• cbouy / ProLIF
  Protein-Ligand Interaction Fingerprints
  ☆20Updated 4 years ago
• quantaosun / FEP-Minus
  Academic license pre-required. While FEP Plus charge you 100,000 USD per year. Here comes the FEP-Minus, it is a Schrodinger FEP Plus ide…
  ☆21Updated 11 months ago
• APAJanssen / KinaseDocker2
  A PyMOL plugin with accompanying Docker image for kinase inhibitor binding and affinity prediction
  ☆12Updated last year
• nadinulrich / log_P_prediction
  ☆12Updated 4 years ago
• pablo-arantes / Cloud-Bind
  Cloud-based Drug Binding Structure Prediction
  ☆38Updated 4 months ago
• ljmartin / dockviz
  docking visualization with py3dmol and streamlit
  ☆23Updated 4 years ago
• SENSAAS / sensaas
  Shape-based alignment of molecules using 3D point-based representation
  ☆21Updated last year
• bigginlab / WaterDock-2.0
  WaterDock-2.0 implementation with Akshay Sridhar
  ☆15Updated last year
• bigginlab / aescore
  Learning Protein-Ligand Properties with Atomic Environment Vectors
  ☆10Updated last year
• vogt-m / ccbmlib
  Modeling Tanimoto distributions for RDKit
  ☆17Updated 5 years ago