Alternatives and similar repositories for MolDesigner-Public:

Users that are interested in MolDesigner-Public are comparing it to the libraries listed below

• cadd-synthetic / GASA
  Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism
  ☆20Updated last year
• Laboratoire-de-Chemoinformatique / hyfactor
  Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".
  ☆18Updated 2 years ago
• josejimenezluna / xaibench_tf
  Supporting models and data to doi 10.1021/acs.jcim.1c01163
  ☆15Updated 2 years ago
• ncats / herg-ml
  ☆16Updated 2 years ago
• pgniewko / solubility
  My (small) research project in solubility of drug-like molecules
  ☆18Updated 4 years ago
• swansonk14 / chemprop-factor
  Matrix factorization and deep learning for molecular property prediction
  ☆13Updated 6 years ago
• totient-bio / gatnn-vs
  Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning
  ☆21Updated 4 years ago
• kimeguida / ProCare
  ProCare: A Point Cloud Registration Approach to Align Protein Cavities
  ☆29Updated 2 years ago
• aivant / ShapeLinker
  ☆23Updated 11 months ago
• cbouy / ProLIF
  Protein-Ligand Interaction Fingerprints
  ☆20Updated 4 years ago
• LBLQMM / MACAW
  ☆14Updated 2 years ago
• dkoes / conformer_analysis
  ☆15Updated last year
• PatWalters / EFMC
  Code to accompany "Practical Cheminformatics With Open Source Software"
  ☆16Updated 3 years ago
• cyclica / deriver
  ☆10Updated last year
• jairesdesousa / guidemol
  GUIDEMOL: a Python graphical user interface for molecular descriptors based on RDKit
  ☆12Updated last year
• Jonas-Verhellen / MolecularGraphPareto
  ☆13Updated last year
• uibcdf / PyPharmer
  Python API for Pharmer
  ☆12Updated 5 years ago
• ryienh / graph-dock
  GNN enabled surrogate modeling for chemical docking
  ☆14Updated 2 years ago
• SENSAAS / sensaas
  Shape-based alignment of molecules using 3D point-based representation
  ☆21Updated last year
• volkamerlab / kissim
  Subpocket-based fingerprint for kinase pocket comparison
  ☆32Updated last year
• sirimullalab / KinasepKipred
  Model to predict kinase-ligand pKi values.
  ☆12Updated last year
• fimrie / DEVELOP
  ☆14Updated 3 years ago
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 5 years ago
• MolecularAI / route-distances
  Tools and routines to calculate distances between synthesis routes and to cluster them.
  ☆21Updated last month
• capoe / libpqr
  Bias-controlled 3D generative framework for structure-based ligand design
  ☆17Updated 2 years ago
• ljmartin / dockviz
  docking visualization with py3dmol and streamlit
  ☆23Updated 4 years ago
• coleygroup / shepherd-score
  Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]
  ☆21Updated 3 months ago
• davkovacs / MTExplainer
  This is an updated version of the MolecularTransformer of Schwaller et. al.
  ☆13Updated 3 years ago
• grisoniFr / de_novo_design_RNN
  Code for "De novo molecular design with chemical language models"
  ☆13Updated 3 years ago
• davidbuterez / mf-pcba
  Source code accompanying the 'MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning' paper
  ☆25Updated last year