Alternatives and similar repositories for molflux

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

• molecularinformatics / Computational-ADME
  ☆99Updated last year
• molecularinformatics / roshambo
  ☆92Updated last year
• reymond-group / map4
  The MinHashed Atom Pair fingerprint of radius 2
  ☆119Updated 2 years ago
• ghiander / novana
  Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆52Updated 10 months ago
• datamol-io / medchem
  Molecular filtering for drug discovery.
  ☆71Updated 8 months ago
• PatWalters / practical_cheminformatics_posts
  Practical Cheminformatics Blog Posts
  ☆67Updated last week
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆91Updated 4 months ago
• EliLillyCo / LillyMol
  LillyMol Public Code
  ☆130Updated 4 months ago
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆67Updated this week
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆82Updated 2 months ago
• chembl / FPSim2
  Simple package for fast molecular similarity searches
  ☆160Updated this week
• PatWalters / rd_filters
  A script to run structural alerts using the RDKit and ChEMBL
  ☆154Updated 2 years ago
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆85Updated last year
• matteoferla / Python_SmallWorld_API
  An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)
  ☆45Updated 2 years ago
• JacksonBurns / chemeleon
  CheMeleon Descriptor-based Foundation Model
  ☆100Updated last week
• mqcomplab / bitbirch
  BitBIRCH clustering algorithm
  ☆116Updated 2 months ago
• PatWalters / TS
  Thompson Sampling
  ☆78Updated 8 months ago
• reymond-group / RAscore
  Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
  ☆91Updated 4 years ago
• AustinT / mol_ga
  Simple, lightweight package for genetic algorithms on molecules
  ☆63Updated last year
• theochem / B3DB
  A large benchmark dataset, Blood-Brain Barrier Database (B3DB), complied from 50 published resources.
  ☆73Updated 4 months ago
• recursionpharma / mole_public
  Recursion's molecular foundation model
  ☆65Updated 7 months ago
• ingcoder / unomd
  Python package to run molecular dynamics simulation of a protein-ligand complex in a single line of code.
  ☆178Updated 4 months ago
• coleygroup / del_qsar
  ☆32Updated 3 years ago
• EBjerrum / scikit-mol
  scikit-learn classes for molecular vectorization using RDKit
  ☆198Updated 2 months ago
• matteoferla / Fragmenstein
  Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
  ☆202Updated 11 months ago
• basf / MolPipeline
  A Python package for processing molecules with RDKit in scikit-learn
  ☆211Updated last week
• DrrDom / pmapper
  3D pharmacophore signatures and fingerprints
  ☆111Updated 8 months ago
• rdkit / UGM_2020
  Materials from the (virtual) 2020 RDKit UGM
  ☆52Updated 5 years ago
• mqcomplab / iSIM
  Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…
  ☆59Updated 2 months ago
• AstraZeneca / jazzy
  Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.
  ☆93Updated last month