Alternatives and similar repositories for molflux

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

• molecularinformatics / Computational-ADME
  ☆89Updated last year
• reymond-group / map4
  The MinHashed Atom Pair fingerprint of radius 2
  ☆115Updated 2 years ago
• polaris-hub / polaris
  Foster the development of impactful AI models in drug discovery.
  ☆132Updated 2 weeks ago
• mqcomplab / bitbirch
  BitBIRCH clustering algorithm
  ☆89Updated last month
• molecularinformatics / roshambo
  ☆81Updated 10 months ago
• chembl / FPSim2
  Simple package for fast molecular similarity searches
  ☆137Updated 2 months ago
• PatWalters / rd_filters
  A script to run structural alerts using the RDKit and ChEMBL
  ☆145Updated last year
• EBjerrum / scikit-mol
  scikit-learn classes for molecular vectorization using RDKit
  ☆192Updated last month
• basf / MolPipeline
  A Python package for processing molecules with RDKit in scikit-learn
  ☆198Updated last week
• PatWalters / TS
  Thompson Sampling
  ☆69Updated 2 months ago
• ghiander / novana
  Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆52Updated 4 months ago
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆88Updated 2 years ago
• ingcoder / easy-md
  Python package to run molecular dynamics simulation of a protein-ligand complex in a single line of code.
  ☆143Updated 3 weeks ago
• JacksonBurns / mordred-community
  Community-Maintained Version of mordred
  ☆76Updated last week
• joofio / py4chemoinformatics
  Python for chemoinformatics
  ☆113Updated 4 years ago
• datamol-io / medchem
  Molecular filtering for drug discovery.
  ☆62Updated last month
• AustinT / mol_ga
  Simple, lightweight package for genetic algorithms on molecules
  ☆56Updated 8 months ago
• PatWalters / useful_rdkit_utils
  Some useful RDKit functions
  ☆195Updated last week
• matteoferla / Fragmenstein
  Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
  ☆189Updated 5 months ago
• PatWalters / practical_cheminformatics_posts
  Practical Cheminformatics Blog Posts
  ☆64Updated 2 weeks ago
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆69Updated 3 months ago
• kochgroup / intro_pharma_ai
  A collection of Jupyter Notebooks that are designed to teach life science students about deep learning.
  ☆150Updated 10 months ago
• EliLillyCo / LillyMol
  LillyMol Public Code
  ☆105Updated 11 months ago
• mcsorkun / ChemPlot
  A python package for chemical space visualization.
  ☆145Updated 6 months ago
• MorganCThomas / MolScore
  An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…
  ☆191Updated last week
• datamol-io / safe
  A single model for all your molecular design tasks
  ☆127Updated 7 months ago
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆65Updated last week
• recursionpharma / mole_public
  Recursion's molecular foundation model
  ☆51Updated last month
• AstraZeneca / jazzy
  Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.
  ☆84Updated 2 weeks ago
• osmoai / osmordred
  Mordred port in cpp
  ☆50Updated 4 months ago