Alternatives and similar repositories for hyfactor

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

• MolecularAI / route-distances
  Tools and routines to calculate distances between synthesis routes and to cluster them.
  ☆27Updated 7 months ago
• LBLQMM / MACAW
  ☆14Updated 3 years ago
• cbouy / ProLIF
  Protein-Ligand Interaction Fingerprints
  ☆21Updated 4 years ago
• uibcdf / PyPharmer
  Python API for Pharmer
  ☆12Updated 6 years ago
• ryienh / graph-dock
  GNN enabled surrogate modeling for chemical docking
  ☆15Updated 3 years ago
• openkinome / kinodata
  Collection of scripts / notebooks to reliably select datasets
  ☆29Updated last year
• dkoes / conformer_analysis
  ☆17Updated 2 years ago
• kimeguida / ProCare
  ProCare: A Point Cloud Registration Approach to Align Protein Cavities
  ☆30Updated 2 years ago
• alberdom88 / moo-denovo
  Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization
  ☆13Updated 5 years ago
• alexarnimueller / SMILES_generator
  Generative RNN for molecule de novo design
  ☆20Updated 3 years ago
• capoe / libpqr
  Bias-controlled 3D generative framework for structure-based ligand design
  ☆17Updated 3 years ago
• volkamerlab / kissim
  Subpocket-based fingerprint for kinase pocket comparison
  ☆33Updated 2 years ago
• sekijima-lab / SIEVE-Score
  SIEVE-Score: interaction energy-based virtual screening method based on random forest.
  ☆15Updated 2 years ago
• volkamerlab / kissim_app
  Kinome-wide structural pocket similarity
  ☆10Updated 2 years ago
• Jnelen / DiffDockHPC
  DiffDock implementation that adds support for HPC execution using Slurm and Singularity
  ☆26Updated 5 months 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 7 years ago
• ETHmodlab / molecular_design_with_beam_search
  ☆23Updated 4 years ago
• cyclica / deriver
  ☆11Updated 2 years ago
• bigginlab / aescore
  Learning Protein-Ligand Properties with Atomic Environment Vectors
  ☆10Updated last year
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 5 years ago
• LindeSchoenmaker / SMILES-corrector
  ☆28Updated last year
• Jonas-Verhellen / MolecularGraphPareto
  ☆16Updated 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
• ncats / herg-ml
  ☆17Updated 2 years ago
• jacquesboitreaud / vina_docking
  Python scripts for molecular docking of molecules vs DUDE protein targets, using Vina
  ☆22Updated 5 years ago
• SheffieldChemoinformatics / molsg
  ☆11Updated 6 years ago
• Brian-hongyan / DeepCoSI
  DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.
  ☆14Updated 2 years ago
• totient-bio / gatnn-vs
  Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning
  ☆21Updated 4 years ago
• keisuke-yanagisawa / exprorer_msmd
  MSMD (mixed-solvent molecular dynamics) engine and analysis tools
  ☆19Updated 7 months ago
• MolecularAI / reinvent-hitl
  Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".
  ☆23Updated 2 years ago