Alternatives and similar repositories for CLEO

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

• patonlab / molcomplex
  Command line and webapp for retrosynthetic disconnections, molecular complexity and synthetic accessibility metrics
  ☆15Updated 11 months ago
• rinikerlab / molecular_time_series
  Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9
  ☆20Updated last year
• matteoferla / Fragment-hit-follow-up-chemistry
  A collection of notebooks and scripts for the prediction of follow-up compounds in
  ☆11Updated 7 months ago
• MolecularAI / maize-contrib
  Contributed and additional nodes for maize
  ☆15Updated 3 months ago
• lukasturcani / atomlite
  Store your chemical data in a single file!
  ☆12Updated 2 months ago
• cernaklab / jchemed-chemoinformatics
  ☆11Updated last year
• volkamerlab / plipify
  ☆16Updated 2 years ago
• grzsko / ASAP
  ☆14Updated 2 years ago
• jensengroup / protonator
  Quick and dirty protonation
  ☆16Updated 3 years ago
• susanhleung / SuCOS
  ☆19Updated 6 years ago
• smu-tao-group / LAST
  LAST: Latent Space Assisted Adaptive Sampling for Protein Trajectories
  ☆12Updated 2 years ago
• schwallergroup / augmented_memory
  Augmented Memory and Beam Enumeration implementation
  ☆24Updated last year
• rinikerlab / restraintmaker
  Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…
  ☆19Updated 2 years ago
• jeffrichardchemistry / molbokeh
  A new python package to visualize molecules in dots hover
  ☆13Updated last year
• jairesdesousa / guidemol
  GUIDEMOL: a Python graphical user interface for molecular descriptors based on RDKit
  ☆12Updated last year
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆39Updated last year
• RPirie96 / RGMolSA
  ☆34Updated last year
• fraMade / MD_ligand_receptor
  MD-ligand-receptor is a bioinformatics pipeline written in Python for analyzing non-covalent ligand-receptor interactions in 3D structure…
  ☆9Updated 2 years ago
• wolberlab / dynophores
  Dynamic pharmacophore modeling of molecular interactions
  ☆35Updated last year
• greglandrum / aisem23
  Repository for the SCS Spring School on Digital Chemistry
  ☆20Updated 2 years ago
• hklem / QMzyme
  QM-based enzyme model generation and validation.
  ☆13Updated 10 months ago
• coleygroup / shepherd-score
  Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]
  ☆26Updated last month
• iktos / generation-under-synthetic-constraint
  ☆19Updated 8 months ago
• JacksonBurns / fastprop
  Fast Molecular Property Prediction with mordredcommunity
  ☆43Updated last month
• aivant / ShapeLinker
  ☆23Updated last year
• GoMartini3-tools / Native-contacts-determination-from-MD
  We provide a set of scripts to calculate native contacts from a MD. Native contacts are determined according to the overlap and rCSU appr…
  ☆16Updated last year
• kzfm / FMOkit
  Python toolkit for pre- and post-processing of FMO calculations
  ☆11Updated this week
• OpenFreeEnergy / ExampleNotebooks
  Notebooks demonstrating how to do simple tasks related to free energy calculations.
  ☆45Updated 2 weeks ago
• osmoai / osmordred
  Mordred port in cpp
  ☆50Updated 4 months ago
• tiwarylab / kinase_Aloop
  ☆10Updated last year