Descriptors

• CATS-descriptor: Chemically Advanced Template Search (CATS) for Scaffold‐Hopping and Prospective Target Prediction for ‘Orphan’ Molecules
  

  

• ChemDes: An integrated web-based platform for molecular descriptor and fingerprint computation.

  

• ChemoPy: A Python library for calculating chemical descriptors for QSAR/SAR/QSPR studies.
  

• Datagrok: Descriptors in Datagrok

• DescriptaStorus: Provides a framework for computing chemistry descriptors and (optionally) storing them for machine learning applications.
  

• DompeKeys: a new substructure-based fingerprint descriptor, encoding patterns of functional groups and chemical features

  

• GuideMol: A tool for guiding molecular design through machine learning models.
  

  

• MoleculaPy: A command-line application that utilizes the RDKit library to compute molecular descriptors and fingerprints, aiding in the analysis and characterization of chemical structures.
  

• Molecular3DLengthDescriptors: Provides descriptors based on the three-dimensional lengths of molecules.
  

  

• PaDEL: A software for calculating molecular descriptors and fingerprints.

  

• PadelPy: A Python wrapper for PaDEL-Descriptor software (standalone)
  

  

• SPOC: A tool for calculating spatial and physicochemical descriptors from molecular dynamics simulations.
  

  

• Spectrophores: Calculates spectrophoric descriptors that capture electronic and spatial properties of molecules.
  

  

• WHALES Descriptors: compute Weighted Holistic Atom Localization and Entity Shape (WHALES) descriptors starting from an rdkit supplier file
  

  

• mordred: A molecular descriptor calculator that is extendable and supports various chemical informatics tasks.
  

  

3D

• SPMS: spherical projection descriptor of molecular stereostructure (SPMS), which allows precise representation of the molecular vdW surface.
  

  

Drug-Likeness

• DrugMetric: Quantitative Drug-likeness Scoring Based on Chemical Space Distance
  

  

• QED: Offers the Quantitative Estimate of Drug-likeness for a given molecular structure.
  

  

Fragment-Based Descriptors

• Afgen: Fragment-based descriptors (standalone)

From MD Simulations

• PyL3dMD: A Python library for 3D molecular descriptors calculation from molecular dynamics simulations.
  

Functional Groups

• pyCheckmol: application for detecting functional groups of a molecule, created using features from the compiled checkmol
  

QM

• molli: molli: A General Purpose Python Toolkit for Combinatorial Small Molecule Library Generation, Manipulation, and Feature Extraction
  

  

Synthetic Accessibility

• DFRscore: Introduces a deep learning-based scoring system for synthetic complexity, utilizing retrosynthetic analysis to evaluate the synthesizability of compounds for virtual screening purposes.
  

  

• Emin: Emin: A First-Principles Thermochemical Descriptor for Predicting Molecular Synthesizability
  

  

• RAScore: rapid machine learned synthesizability classification from AI driven retrosynthetic planning.
  

  

• SAScore: The Synthetic Accessibility Score (SAScore) aims to assess the synthetic difficulty of chemical compounds.
  

  

• SCscore: SCScore is a synthetic complexity score that assigns a value between 1 and 5 to a molecule, based on the premise that published reactions should exhibit an increase in synthetic complexity.