Alternatives and similar repositories for route-distances

Users that are interested in route-distances are comparing it to the libraries listed below

• Laboratoire-de-Chemoinformatique / hyfactor
  Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".
  ☆18Updated 2 years ago
• cyclica / deriver
  ☆10Updated last year
• cbouy / ProLIF
  Protein-Ligand Interaction Fingerprints
  ☆20Updated 4 years ago
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 5 years ago
• capoe / libpqr
  Bias-controlled 3D generative framework for structure-based ligand design
  ☆17Updated 2 years ago
• volkamerlab / kissim
  Subpocket-based fingerprint for kinase pocket comparison
  ☆32Updated last year
• rdkit / UGM_2021
  Materials from the (virtual) 2021 RDKit UGM
  ☆38Updated 3 years ago
• UAMCAntwerpen / LEADD
  Lamarckian Evolutionary Algorithm for de novo Drug Design
  ☆27Updated 2 years ago
• ljmartin / dockviz
  docking visualization with py3dmol and streamlit
  ☆23Updated 4 years ago
• volkamerlab / plipify
  ☆16Updated 2 years ago
• alexarnimueller / SMILES_generator
  Generative RNN for molecule de novo design
  ☆18Updated 3 years ago
• dkoes / conformer_analysis
  ☆15Updated last year
• cadd-synthetic / GASA
  Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism
  ☆20Updated last year
• MolecularAI / reinvent-hitl
  Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".
  ☆23Updated 2 years ago
• lukasturcani / vabene
  Make valid molecular graphs!
  ☆22Updated last year
• openkinome / kinoml
  Structure-informed machine learning for kinase modeling
  ☆54Updated this week
• rxn4chemistry / OpenNMT-py
  RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch
  ☆26Updated last year
• aspuru-guzik-group / assessing_mol_prediction_confidence
  https://arxiv.org/abs/2102.11439
  ☆20Updated 4 years ago
• LBLQMM / MACAW
  ☆14Updated 2 years ago
• wenhao-gao / askcos_synthesizability
  ☆28Updated 2 years ago
• choderalab / pinot
  Probabilistic Inference for NOvel Therapeutics
  ☆15Updated 3 years ago
• moyiming1 / Retrosynthesis-pathway-ranking
  ☆21Updated 4 years ago
• StefanKohlbacher / QuantPharmacophore
  Code available for the quantitative pharmacophores
  ☆12Updated 2 years ago
• coleygroup / shepherd-score
  Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]
  ☆21Updated 3 months ago
• aivant / ShapeLinker
  ☆23Updated 11 months ago
• jairesdesousa / guidemol
  GUIDEMOL: a Python graphical user interface for molecular descriptors based on RDKit
  ☆12Updated 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
• czodrowskilab / 5minfame
  ☆37Updated last year
• SqrtNegInf / SMARTS
  SMARTS: 'regular expressions' for chemical structures
  ☆20Updated 6 years ago
• coleygroup / QM-augmented_GNN
  ☆19Updated 2 years ago