Prediction + Cheminformatics
ADMET / Drug-Likeness Panel
Compute RDKit descriptors, Ro5/Veber/QED, BBB/CYP/hERG heuristics, and oral-readiness flags.
ChemistryAtlas Apps Hub
Cheminformatics, property prediction, and molecule discovery tools
Browse ChemistryAtlas apps for molecular descriptors, fingerprints, pKa, logD, solubility, ADMET, alerts, similarity search, substructure search, scaffold analysis, library design, batch screening, and QSAR.
These apps help chemists move from individual compounds to libraries, property tradeoffs, and testable design ideas.
Discovery and Cheminformatics Tools
These apps help chemists move from individual compounds to libraries, property tradeoffs, and testable design ideas.
What this hub covers
The Discovery and Cheminformatics hub focuses on molecular screening and design: descriptors, fingerprints, drug-likeness, ADMET, solubility, pKa, structural alerts, similarity, substructure, scaffold, matched-pair, and QSAR workflows.
Common workflows
- Generate descriptors, fingerprints, alerts, and molecular-property panels for one compound or a CSV library.
- Search by similarity or substructure and organize compounds by scaffold, diversity, matched pairs, or Pareto tradeoffs.
- Run QSAR, active-learning, batch-screening, and multi-property filters for discovery campaigns.
Related ChemistryAtlas pages
Featured tools in this workflow
Prediction + Cheminformatics
Structural Alerts + Synthetic Accessibility
Run RDKit SMARTS structural-alert checks and synthetic-accessibility complexity hints.
Prediction + Cheminformatics
Aqueous Solubility Predictor
Estimate logS with an ESOL-style RDKit descriptor heuristic and classify aqueous solubility.
Discovery + Design
Similarity + Substructure Search
Run RDKit Morgan-fingerprint similarity and SMILES/SMARTS substructure matching over a pasted or uploaded library.
Discovery + Design
Forward Reaction / Product Predictor
Apply RDKit reaction SMARTS templates for amide, ester, and hydrogenation product prediction.
Discovery + Design
Scaffold + R-Group Analyzer
Extract Murcko scaffolds and scaffold atom counts from names or SMILES with RDKit.
Prediction + Cheminformatics
QSAR / ML Model Builder
Train a small Random Forest QSAR model from smiles,target CSV data and predict new molecules from RDKit descriptors.
Prediction + Cheminformatics
Active-Learning Experiment Recommender
Recommend next experiments from measured/blank CSV rows using Random Forest prediction uncertainty.
Discovery + Design
Generative Molecular Design
Enumerate and rank substituent designs against MW, TPSA, and target-logP constraints.
Prediction + Cheminformatics
Descriptor / Fingerprint Generator
Export RDKit descriptors, drug-likeness fields, Morgan on-bit fingerprints, JSON, and ML-ready CSV features.
Discovery + Design
Matched Molecular Pairs Analyzer
Build pairwise SAR delta tables with Murcko scaffold checks, Tanimoto similarity, and property changes.
Discovery + Design
Diversity / Cluster Selection
Select diverse compounds by greedy max-min distance over RDKit Morgan fingerprints.
Discovery + Design
Virtual Library Enumerator
Enumerate R-group or reaction-SMARTS virtual libraries, calculate product descriptors, and export SDF/CSV.
Prediction + Cheminformatics
Multi-Property Batch Screener
Batch screen names, SMILES, InChI, formulas, or uploaded lists with RDKit properties, constraints, and Pareto-front ranking.
Discovery + Design
Molecule -> Materials Bridge
Screen molecular precursors for linker, electrolyte, chromophore, and organic-electronics motifs.
Prediction + Cheminformatics
Salt / Cocrystal / Form Selection
Rank salt counterions and cocrystal formers from API pKa, ionization class, solubility, stability, and pharma-style tradeoffs.
Prediction + Cheminformatics
LogD / Ionization-vs-pH Profiler
Calculate pH-dependent ionization, neutral fraction, and estimated LogD from logP plus acid/base pKa values.
Formula and Structure Checks
Crystal Structure Prediction
Run crystal structure prediction workflows from formulas, element sets, or uploaded structures.
Properties and Prediction
2D Materials
Predict whether candidate compounds are likely two-dimensional materials.
Properties and Prediction
Materials Comparison Dashboard
Compare candidate formulas side by side across selected ChemistryAtlas predictors and Materials Project summary data.
Properties and Prediction
Symbolic Regression / Descriptor Discovery
Upload measured property data, use Magpie or your own descriptor columns, and discover interpretable equations.
Properties and Prediction
Noncentrosymmetry Check
Predict noncentrosymmetric materials from composition or structure input.
Properties and Prediction
Band Gap
Predict band gap values from composition or structure input.
Properties and Prediction
Elastic Moduli
Predict elastic moduli for candidate materials.
Properties and Prediction
Elastic Constants via MLIP
Estimate elastic tensors and VRH moduli from uploaded structures using fast finite-strain MLIP stress calculations.
Properties and Prediction
Hardness
Predict hardness-related material properties.
Properties and Prediction
Thermal Conductivity
Predict thermal conductivity for candidate materials.
Properties and Prediction
Thermal Expansion Coefficient
Predict room-temperature linear and volumetric thermal expansion coefficients for substrate matching and reliability screening.
Properties and Prediction
Dielectric Constant
Predict scalar dielectric constants for capacitor, insulator, and functional dielectric screening.
Properties and Prediction
Piezoelectric Coefficient
Predict composition-level piezoelectric response coefficients for sensors, actuators, and energy harvesting.
Properties and Prediction
Optical Properties Predictor
Predict refractive index, optical band gap, approximate color, absorption edge, and Shockley-Queisser photovoltaic limit.
Properties and Prediction
Thermoelectric zT Estimator
Estimate Seebeck coefficient, electrical conductivity, thermal conductivity, power factor, and zT at 300/600/900 K.
Properties and Prediction
Magnetic Property Predictor
Predict magnetic ordering, Curie temperature, or Néel temperature from composition.
Properties and Prediction
Ionic Conductivity
Predict ionic conductivity for candidate materials.
Properties and Prediction
Superconductivity
Predict superconductivity-related properties for candidate formulas.
Inverse Design
Multi-Property Batch Screener
Paste formulas or upload a CSV, select property groups, and rank candidates with Pareto-optimal materials highlighted.
Candidate Screening
Hypothetical Composition Database
Search and screen hypothetical composition database entries.
Candidate Screening
Hypothetical Superconductor Materials
Search superconductor CIF candidates from ICSD, Materials Project, and hypothetical libraries.
Candidate Screening
Hypothetical Quantum Materials
Search quantum material CIF candidates from ICSD, Materials Project, and hypothetical libraries.
Candidate Screening
Hypothetical Lithium Materials Database
Search generated lithium material candidates.
Electrolyte and Energy Chemistry
Battery Materials Screening Pipeline
Run a combined battery-material screen for electrolytes, cathodes, or anodes.