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.
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.
Molecular3DLengthDescriptors: Provides descriptors based on the three-dimensional lengths of molecules. .)
mordred: A molecular descriptor calculator that is extendable and supports various chemical informatics tasks.
PaDEL: A software for calculating molecular descriptors and fingerprints.
PadelPy: A Python wrapper for PaDEL-Descriptor software (standalone)
Spectrophores: Calculates spectrophoric descriptors that capture electronic and spatial properties of molecules.
SPOC: A tool for calculating spatial and physicochemical descriptors from molecular dynamics simulations.
WHALES Descriptors: compute Weighted Holistic Atom Localization and Entity Shape (WHALES) descriptors starting from an rdkit supplier file
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.
3D
SPMS: spherical projection descriptor of molecular stereostructure (SPMS), which allows precise representation of the molecular vdW surface.
Drug-Likeness
QED: Offers the Quantitative Estimate of Drug-likeness for a given molecular structure.
DrugMetric: Quantitative Drug-likeness Scoring Based on Chemical Space Distance
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
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:
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.
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