Alternatives and similar repositories for molflux

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

• molecularinformatics / Computational-ADME
  ☆88Updated last year
• polaris-hub / polaris
  Foster the development of impactful AI models in drug discovery.
  ☆128Updated this week
• molecularinformatics / roshambo
  ☆80Updated 9 months ago
• mqcomplab / bitbirch
  BitBIRCH clustering algorithm
  ☆76Updated last week
• reymond-group / map4
  The MinHashed Atom Pair fingerprint of radius 2
  ☆115Updated 2 years ago
• PatWalters / practical_cheminformatics_posts
  Practical Cheminformatics Blog Posts
  ☆61Updated this week
• PatWalters / rd_filters
  A script to run structural alerts using the RDKit and ChEMBL
  ☆143Updated last year
• valence-labs / mtl_summer_school_2024
  ☆43Updated 11 months ago
• PatWalters / useful_rdkit_utils
  Some useful RDKit functions
  ☆183Updated 3 weeks ago
• MorganCThomas / MolScore
  An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…
  ☆186Updated last week
• log-md / logmd
  ☆54Updated last month
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆87Updated 2 years ago
• EBjerrum / scikit-mol
  scikit-learn classes for molecular vectorization using RDKit
  ☆191Updated this week
• PatWalters / TS
  Thompson Sampling
  ☆67Updated 3 weeks ago
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆65Updated this week
• datamol-io / medchem
  Molecular filtering for drug discovery.
  ☆57Updated 2 weeks ago
• recursionpharma / mole_public
  Recursion's molecular foundation model
  ☆50Updated 8 months ago
• AustinT / mol_ga
  Simple, lightweight package for genetic algorithms on molecules
  ☆56Updated 7 months ago
• ghiander / novana
  Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆52Updated 2 months ago
• matteoferla / Fragmenstein
  Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
  ☆188Updated 4 months ago
• volkamerlab / ai_in_chemistry_workshop
  ai_in_chemistry_workshop
  ☆77Updated 8 months ago
• LPDI-EPFL / DrugFlow
  Multi-domain Distribution Learning for De Novo Drug Design
  ☆87Updated 2 months ago
• JacksonBurns / mordred-community
  Community-Maintained Version of mordred
  ☆70Updated this week
• RMeli / gnina-torch
  🔥 PyTorch implementation of GNINA scoring function for molecular docking
  ☆65Updated 2 months ago
• pritampanda15 / PandaMap
  Ligand-Protein Interaction Mapping
  ☆53Updated last month
• AstraZeneca / jazzy
  Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.
  ☆84Updated 4 months ago
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆79Updated 4 months ago
• czodrowskilab / VSFlow
  ☆89Updated 3 months ago
• HFooladi / GNNs-For-Chemists
  Implementations of different GNNs from scratch for chemists
  ☆135Updated last week
• pinder-org / pinder
  PINDER: The Protein INteraction Dataset and Evaluation Resource
  ☆122Updated 6 months ago