Alternatives and similar repositories for molflux

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

• molecularinformatics / Computational-ADME
  ☆100Updated last year
• chembl / FPSim2
  Simple package for fast molecular similarity searches
  ☆161Updated last week
• molecularinformatics / roshambo
  ☆92Updated last year
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆92Updated 5 months ago
• reymond-group / map4
  The MinHashed Atom Pair fingerprint of radius 2
  ☆120Updated 2 years ago
• JacksonBurns / chemeleon
  CheMeleon Descriptor-based Foundation Model
  ☆111Updated this week
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆67Updated last week
• ghiander / novana
  Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆52Updated 11 months ago
• mqcomplab / bitbirch
  BitBIRCH clustering algorithm
  ☆116Updated 3 months ago
• basf / MolPipeline
  A Python package for processing molecules with RDKit in scikit-learn
  ☆212Updated this week
• recursionpharma / mole_public
  Recursion's molecular foundation model
  ☆66Updated 8 months ago
• EliLillyCo / LillyMol
  LillyMol Public Code
  ☆130Updated 5 months ago
• JacksonBurns / mordred-community
  Community-Maintained Version of mordred
  ☆95Updated last week
• PatWalters / rd_filters
  A script to run structural alerts using the RDKit and ChEMBL
  ☆155Updated 2 years ago
• datamol-io / medchem
  Molecular filtering for drug discovery.
  ☆71Updated 8 months ago
• AstexUK / ESP_DNN
  A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces
  ☆97Updated 2 years ago
• EBjerrum / scikit-mol
  scikit-learn classes for molecular vectorization using RDKit
  ☆202Updated 3 months ago
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆85Updated last year
• RMeli / gnina-torch
  🔥 PyTorch implementation of GNINA scoring function for molecular docking
  ☆73Updated 11 months ago
• AustinT / mol_ga
  Simple, lightweight package for genetic algorithms on molecules
  ☆63Updated last year
• PatWalters / TS
  Thompson Sampling
  ☆79Updated 9 months ago
• matteoferla / Fragmenstein
  Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
  ☆204Updated last year
• PatWalters / practical_cheminformatics_posts
  Practical Cheminformatics Blog Posts
  ☆67Updated 3 weeks ago
• log-md / logmd
  ☆67Updated 9 months ago
• AstraZeneca / jazzy
  Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.
  ☆93Updated 2 months ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆76Updated 2 years ago
• rdkit / UGM_2020
  Materials from the (virtual) 2020 RDKit UGM
  ☆52Updated 5 years ago
• theochem / B3DB
  A large benchmark dataset, Blood-Brain Barrier Database (B3DB), complied from 50 published resources.
  ☆73Updated 5 months ago
• cimm-kzn / 3D-MIL-QSAR
  Conformer multi-instance machine Learning
  ☆60Updated 4 months ago
• ingcoder / unomd
  Python package to run molecular dynamics simulation of a protein-ligand complex in a single line of code.
  ☆179Updated 4 months ago