Alternatives and similar repositories for chemeleon

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

• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆82Updated 6 months ago
• molecularinformatics / Computational-ADME
  ☆95Updated last year
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆74Updated last week
• recursionpharma / mole_public
  Recursion's molecular foundation model
  ☆62Updated 4 months ago
• Carlssonlab / conformalpredictor
  Machine learning accelerated docking screens
  ☆63Updated 9 months ago
• MarieOestreich / DrugDiff
  ☆45Updated 7 months ago
• Aouidate / Chemoinformatics-compiliation
  In the current repository, I will try to compile the sources of Cheminformatics that can be helpful for anyone that needs them
  ☆32Updated 8 months ago
• osmoai / osmordred
  Mordred port in cpp
  ☆50Updated 8 months ago
• volkamerlab / ai_in_chemistry_workshop
  ai_in_chemistry_workshop
  ☆78Updated last year
• czodrowskilab / Machine-learning-meets-pKa
  ☆76Updated 2 years ago
• ghiander / novana
  Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆52Updated 7 months ago
• JacksonBurns / mordred-community
  Community-Maintained Version of mordred
  ☆87Updated last week
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆89Updated last year
• PatWalters / TS
  Thompson Sampling
  ☆76Updated 5 months ago
• HoffOskar / ML_From_Scratch
  Creating machine learning algorithms from scratch
  ☆18Updated 6 months ago
• PatWalters / practical_cheminformatics_posts
  Practical Cheminformatics Blog Posts
  ☆66Updated last week
• DrrDom / rdkit-scripts
  rdkit scripts making life easier
  ☆74Updated 3 weeks ago
• JanoschMenke / metis
  Python-based GUI to collect Feedback of Chemist in Molecules
  ☆52Updated last year
• Augmented-Nature / ChEMBL-MCP-Server
  A comprehensive Model Context Protocol (MCP) server providing advanced access to the ChEMBL chemical database.
  ☆68Updated 4 months ago
• molecularinformatics / roshambo
  ☆89Updated last year
• AstraZeneca / jazzy
  Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.
  ☆87Updated 2 weeks ago
• ingcoder / unomd
  Python package to run molecular dynamics simulation of a protein-ligand complex in a single line of code.
  ☆167Updated last month
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆82Updated 9 months ago
• DrugBud-Suite / CADD_Vault
  ☆59Updated 7 months ago
• mayrf / pkasolver
  toolkit for prediction pKa values of small molecules via graph convolutional networks
  ☆66Updated 2 years ago
• SeonghwanSeo / PharmacoNet
  Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)
  ☆78Updated 3 months ago
• Exscientia / molflux
  A foundational package for molecular predictive modelling
  ☆94Updated last year
• polaris-hub / polaris-method-comparison
  Experiments for the method comparison paper.
  ☆34Updated 3 weeks ago
• MolSSI-Education / iqb-2025
  This repository contains notebooks for the workshop Python for Cheminformatics-Driven Molecular Docking held on May 1, 2025 in collaborat…
  ☆86Updated 4 months ago
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…
  ☆81Updated last month