200+ Top Digital Chemistry Tools and Resources Library – Fully Searchable and Filterable
Chemistry is no longer confined to labs and textbooks. Today, powerful digital chemistry tools (DCTs) empower students, educators, and researchers to simulate reactions, visualize molecules, predict chemical behaviors, and collaborate across the globe.
With hundreds of options available, finding the right tool can be overwhelming.
That’s why we’ve compiled this massive filterable directory of over 200 digital chemistry tools—from virtual labs and AI-powered platforms to open-source simulators and educational games.
This page hosts a dynamic, searchable, and categorized table of digital chemistry tools that helps you:
- Explore by category – Visualization, Cheminformatics, Education, Research, Lab Management, etc.
- Filter by license – Free, Paid, or Open-source
- Select tools based on your level – From high school learners to university professors and lab technicians
🚀 Access Digital Chemistry Tools (DCTs) Below
Here’s the complete, filterable table of 200+ digital chemistry tools. 🛠️ Tip: If the table doesn’t display properly, try refreshing the page or viewing from a desktop.
| Name | Category | Description | License | Education Level | Link |
|---|---|---|---|---|---|
| Avogadro | Molecular Modeling & Visualization | Cross-platform 3D molecule editor with plugin support for computational chemistry workflows. | Open-source | Undergraduate / Research | https://avogadro.cc |
| PubChem | Chemical Database | Largest free chemical database of structures, properties, and bioactivity maintained by NCBI. | Free | All Levels | https://pubchem.ncbi.nlm.nih.gov |
| Labster | Virtual Labs | Immersive, interactive chemistry lab simulations for high school & university curricula. | Paid | High School / Undergraduate | https://www.labster.com |
| ChemSpider | Chemical Database | Free RSC database with over 100 million chemical structures and properties. | Free | Undergraduate / Research | https://www.chemspider.com |
| Reaxys | Literature & Reaction Database | Extensive subscription-based database with reaction pathways and property data. | Paid | Research | https://www.reaxys.com |
| Chemicalize | Structure Property Calculator | Web tool for pKa, logP, solubility predictions and text-based chemical search. | Freemium | Undergraduate / Research | https://chemicalize.com |
| ChEMBL | Bioactivity Database | Free database of drug-like molecules, bioactivities, and screening data. | Free | Research | https://www.ebi.ac.uk/chembl/ |
| Chemiverse Sage | Chemistry Learning Platform | Online Chemistry learning platform | Free | High School / All Levels | https://chemiversesage.com |
| NIST Chemistry WebBook | Spectral & Thermochemical Data | Repository of IR, MS, UV-Vis, and thermochemical data. | Free | Undergraduate / Research | https://webbook.nist.gov |
| RDKit | Cheminformatics Toolkit | Python library for molecule handling, fingerprints, and data analysis. | Open-source | Undergraduate / Research | https://www.rdkit.org |
| Open Babel | File Format Toolkit | Converts chemical file formats with support for modeling and informatics workflows. | Open-source | Undergraduate / Research | https://openbabel.org |
| ORCA | Quantum Chemistry | Versatile DFT and post-Hartree-Fock quantum chemistry package (free for academics). | Free (academic) | Research | https://orcaforum.kofo.mpg.de |
| NWChem | Computational Chemistry | Open-source QM/MM/MD molecular modeling system. | Open-source | Research | https://nwchem-sw.org |
| PySCF | Python Quantum Chemistry Toolkit | Modular library for ab initio and DFT simulations in Python. | Open-source | Research | https://pyscf.org |
| Gaussian | Quantum Chemistry | Industry-standard software for ab initio and DFT computational chemistry. | Paid | Research | https://gaussian.com |
| MolView | Online Molecular Viewer | Browser-based 3D visualization and drawing tool. | Free | High School / Undergraduate | https://molview.org |
| PhET Simulations | Interactive Simulations | Free browser-based virtual experiments including chemistry topics. | Free | High School / Undergraduate | https://phet.colorado.edu |
| ChemCollective Virtual Lab | Virtual Labs | Scenario-based chemistry problem-solving with virtual experiments. | Free | High School / Undergraduate | http://chemcollective.org |
| MZmine | Mass Spectrometry Analysis | Open-source LC-MS preprocessing and analysis tool. | Open-source | Undergraduate / Research | https://mzmine.github.io |
| MetaboAnalyst | Metabolomics Analysis | Web-based statistical and pathway analysis for metabolomics data. | Free | Research | https://www.metaboanalyst.ca |
| Mnemonic (SciFinder-n) | Retrosynthesis Planning | AI-driven retrosynthesis tool in SciFinder-n. | Paid | Research | https://scifinder.cas.org |
| aiZynthFinder | AI Retrosynthesis | Open-source retrosynthesis planner using machine learning. | Open-source | Research | https://github.com/MolecularAI/aizynthfinder |
| IBM RXN for Chemistry | AI Reaction Prediction | Free AI tool for retrosynthesis and reaction prediction. | Free | Research | https://rxn.res.ibm.com |
| DeepChem | ML for Chemistry | Python library for deep learning in drug discovery and materials science. | Open-source | Research | https://deepchem.io |
| ASE | Materials Modeling | Python library for atomistic simulations and modeling. | Open-source | Research | https://wiki.fysik.dtu.dk/ase |
| Quantum ESPRESSO | Materials Simulation | Open-source package for electronic-structure calculations. | Open-source | Research | https://www.quantum-espresso.org |
| Materials Project | Materials Database | Computed materials properties portal for inorganic compounds. | Free | Research | https://materialsproject.org |
| CoolProp | Thermophysical Properties | Open-source library for fluid properties and thermodynamics. | Open-source | Undergraduate / Research | http://www.coolprop.org |
| ChemAxon Marvin | Chemical Drawing | Structure editor with advanced property calculations (free academic license). | Free (academic) | Research | https://chemaxon.com/products/marvin |
| Avogadro 2 | Molecular Editor | Advanced version of Avogadro with enhanced plugin and rendering support. | Open-source | Research | https://github.com/avogadro/avogadro |
| Foldit | Protein Folding Game | Crowdsourced puzzle game to fold proteins for scientific research. | Free | Undergraduate / Research | https://fold.it |
| SnapGene Viewer | DNA Visualization | Free tool to visualize DNA constructs and simulate cloning. | Free | Undergraduate / Research | https://www.snapgene.com |
| Benchling | ELN & Lab Management | Cloud-based research notebook with sequence and inventory tracking. | Freemium | All Levels | https://www.benchling.com |
| LabArchives | Electronic Lab Notebook | Online ELN with version control and collaboration features. | Paid | Undergraduate / Research | https://www.labarchives.com |
| BIOVIA Draw | Chemical Drawing | Software for drawing and editing chemical structures and reactions. | Free (registration required) | Undergraduate / Research | https://discover.3ds.com/biovia-draw |
| KNIME | Data Analysis / Cheminformatics | Modular platform for data analytics with cheminformatics extensions. | Open-source | Undergraduate / Research | https://www.knime.com |
| ChemAxon JChem | Cheminformatics Platform | Comprehensive cheminformatics suite for data handling and chemical search. | Paid | Research | https://chemaxon.com/products/jchem-engines |
| MolSoft ICM-Browser | Visualization | Free 3D molecular visualization tool with analysis features. | Free | Undergraduate / Research | https://www.molsoft.com/icm_browser.html |
| BioRender | Scientific Illustration | Web-based tool for creating professional scientific figures. | Freemium | All Levels | https://biorender.com |
| MolCalc | Quantum Chemistry | Web app to calculate molecular orbitals and properties using quantum methods. | Free | Undergraduate / Research | http://quantumlab.org/molcalc |
| Jmol | 3D Molecular Visualization | Java-based interactive molecule viewer for students and researchers. | Open-source | All Levels | http://jmol.sourceforge.net |
| SCIGRESS | Molecular Modeling | Advanced software for quantum mechanics and molecular dynamics modeling. | Paid | Research | https://www.fqs.pl/chemistry/scigress |
| TopoChem | Topological Chemistry Tools | Provides analysis based on molecular topology and descriptors. | Free | Research | http://www.chemcomp.com |
| ChemDoodle | Structure Drawing & Publishing | Chemical sketching and publishing software with interactive 2D/3D widgets. | Paid | All Levels | https://www.chemdoodle.com |
| Crystallography Open Database | Crystal Structures | Open repository of crystal structure data. | Open-source | Research | http://www.crystallography.net/cod/ |
| MolViewJS | Molecular Viewer | JavaScript-based 3D molecule viewer for web embedding. | Open-source | All Levels | https://github.com/molview/molview |
| LigandScout | Pharmacophore Modeling | Tool for 3D pharmacophore modeling and drug design. | Paid | Research | https://www.inteligand.com/ligandscout/ |
| ChemReaX | Reaction Simulator | Simulates chemical reactions and equilibrium for education. | Free | High School / Undergraduate | https://www.chemcollective.org/chemreaxtool |
| EDU.Lab | Virtual Chemistry Lab | Simple online virtual chemistry laboratory for schools. | Free | High School | https://educhem.ltd/ |
| HyperChem | Molecular Modeling | Legacy software for molecular mechanics and semi-empirical methods. | Paid | Research | https://www.hyper.com |
| Tinker | Molecular Dynamics | Molecular modeling and design software with force fields. | Free (academic) | Research | https://dasher.wustl.edu/tinker/ |
| Crystalmaker | Crystallography | Visualization software for crystal and molecular structures. | Paid | Research | https://www.crystalmaker.com |
| WebMO | Web-based Molecular Modeling | Web-based interface for quantum chemistry calculations and visualization. | Freemium | Undergraduate / Research | https://www.webmo.net |
| iSpartan | Molecular Modeling App | Mobile app for drawing and visualizing chemical structures and predicting properties. | Paid | Undergraduate / Research | https://www.wavefun.com/products/ispartan.html |
| MolAR | Augmented Reality Chemistry | AR mobile app to visualize molecules from drawn structures. | Free | High School / Undergraduate | https://molar.shef.ac.uk |
| 3D Molecule Viewer | AR/VR Chemistry | Augmented and virtual reality viewer for molecular models. | Free | All Levels | https://play.google.com/store/apps/details?id=com.touchmol.viewer |
| ChemTube3D | 3D Chemistry Animations | Animations of organic reaction mechanisms and structures. | Free | Undergraduate | http://www.chemtube3d.com |
| KaleidaGraph | Graphing Software | Data analysis and graphing software for scientific data. | Paid | Undergraduate / Research | https://www.synergy.com |
| DataWarrior | Cheminformatics | Data visualization and analysis tool with chemical intelligence. | Open-source | Research | https://openmolecules.org/datawarrior/ |
| AutoDock | Molecular Docking | Molecular modeling for docking and virtual screening. | Open-source | Research | http://autodock.scripps.edu |
| VMD | Molecular Dynamics Visualization | Visualizes molecular dynamics simulations and biomolecular structures. | Open-source | Research | https://www.ks.uiuc.edu/Research/vmd/ |
| GAMESS | Quantum Chemistry | General Atomic and Molecular Electronic Structure System. | Free (academic) | Research | https://www.msg.chem.iastate.edu/gamess/ |
| OpenMM | Molecular Simulation | Toolkit for high-performance molecular dynamics simulations. | Open-source | Research | https://openmm.org |
| CHARMM-GUI | Simulation Interface | Web-based GUI for preparing molecular simulations using CHARMM. | Free | Research | http://www.charmm-gui.org |
| MEGA | Phylogenetic Analysis | Tool for building molecular evolutionary genetics trees. | Free | Undergraduate / Research | https://www.megasoftware.net |
| TOPKAT | Toxicity Prediction | QSAR tool for predicting chemical toxicity and environmental impact. | Paid | Research | https://www.3ds.com/products-services/biovia/products/molecular-modeling-simulation/topkat/ |
| Alchemy Viewer | Molecular Viewer | Simple online viewer for chemical structures. | Free | All Levels | https://alchemyviewer.org |
| CrystalMaker Student | Crystallography Learning Tool | Educational version for visualizing crystal structures. | Paid | Undergraduate | https://www.crystalmaker.com |
| PKa Prediction Tool (ACD/Labs) | Property Prediction | Predicts pKa values of organic molecules. | Paid | Research | https://www.acdlabs.com/products/percepta/pka/ |
| BioJava | Biochemical Informatics | Java library for processing biological and chemical structures. | Open-source | Research | https://biojava.org |
| Avisto Chemistry Tools | Chemical Analytics | Suite of chemistry software for property prediction and analytics. | Paid | Research | https://www.scilligence.com/web/avisto/ |
| PerkinElmer ChemOffice | Molecular Drawing & Analysis | Comprehensive chemistry drawing and analysis software suite. | Paid | Research | https://www.perkinelmer.com/category/chemdraw-chemoffice |
| SimBio Virtual Labs | Virtual Biology/Chemistry Labs | Interactive lab simulations for biochemistry and molecular biology. | Paid | Undergraduate | https://simbio.com |
| SpectraSchool | Spectroscopy Education | Interactive tool for learning NMR, IR, and MS spectroscopy. | Free | Undergraduate | https://www.rsc.org/learn-chemistry/spectraschool |
| eChem | Computational Chemistry Education | Interactive notebooks teaching computational chemistry concepts. | Open-source | Undergraduate / Research | https://echem.readthedocs.io |
| Chemix | Chemistry Diagrams | Online editor for drawing lab setups and chemistry diagrams. | Freemium | High School / Undergraduate | https://chemix.org |
| LearnChemE | Video Tutorials & Simulations | High-quality videos and simulations for chemical engineering concepts. | Free | Undergraduate | https://www.learncheme.com |
| Visible Body | 3D Anatomy & Chemistry | 3D interactive human anatomy and chemistry visualization tools. | Paid | All Levels | https://www.visiblebody.com |
| Spartan | Molecular Modeling | Software for quantum mechanics and molecular mechanics calculations. | Paid | Research | https://www.wavefun.com/products/spartan.html |
| MarvinSketch | Chemical Drawing | Structure drawing tool from ChemAxon with property prediction tools. | Free (academic) | Undergraduate / Research | https://chemaxon.com/products/marvin |
| SciFinder-n | Research Database | Comprehensive research discovery tool for chemical literature and substances. | Paid | Research | https://scifinder.cas.org |
| Wolfram Alpha Chemistry | Equation Solver / Calculations | Step-by-step chemistry problem solver and equation balancer. | Freemium | High School / Undergraduate | https://www.wolframalpha.com |
| MolSSI QCArchive | Quantum Chemistry Database | Community project to share and store quantum chemistry data. | Free | Research | https://qcarchive.molssi.org |
| Crystallography.net | Crystallographic Data | Provides access to crystal structures for academic and research use. | Free | Research | https://www.crystallography.net |
| CombiGlide | Combinatorial Library Screening | Tool for docking and screening combinatorial chemistry libraries. | Paid | Research | https://www.schrodinger.com/combiglide |
| AvogadroLibs | 3D Visualization Library | Core library for molecular visualization and rendering. | Open-source | Research | https://github.com/OpenChemistry/avogadrolibs |
| OpenChemLib | Cheminformatics | JavaScript and Java library for chemistry informatics and molecule handling. | Open-source | Research | https://github.com/Actelion/openchemlib-js |
| AutoQSAR | Predictive Modeling | Automated QSAR modeling with molecular descriptors and predictions. | Paid | Research | https://www.schrodinger.com/autoqsar |
| AMBER | Molecular Dynamics | Molecular dynamics simulation programs for biomolecules. | Paid / Academic | Research | https://ambermd.org |
| BiosolveIT SeeSAR | Drug Design | Intuitive tool for structure-based drug design and visualization. | Freemium | Research | https://www.biosolveit.de/SeeSAR/ |
| MolSSI Driver Interface (MDI) | Simulation Integration | API to enable interoperability between chemistry simulation codes. | Open-source | Research | https://molssi.org/software/mdi |
| pKa Tool (BASF) | Property Estimation | Tool for estimating pKa values of chemical substances. | Free | Research | https://www.basf.com/global/en/tools/pka.html |
| Biovia Pipeline Pilot | Workflow Automation | Data analysis and cheminformatics workflow automation tool. | Paid | Research | https://www.3ds.com/products-services/biovia/products/data-science/pipeline-pilot/ |
| JSME Molecule Editor | Web-Based Structure Drawing | Lightweight molecule editor in JavaScript for web applications. | Open-source | All Levels | https://peter-ertl.com/jsme |
| YASARA | Molecular Modeling & Simulations | Tool for molecular graphics, modeling, and simulations. | Freemium | Research | https://www.yasara.org |
| Blue Obelisk | Open Data & Tools | Collection of open-source cheminformatics tools and libraries. | Open-source | Research | https://www.blueobelisk.org |
| Quantum Package | Wavefunction Code | Quantum chemistry program for wavefunction-based methods. | Open-source | Research | https://github.com/QuantumPackage/qp2 |
| EasyChem | Equation Editor | Tool for drawing chemical reaction equations and export to LaTeX. | Free | Undergraduate | https://easychem.org |
| TopoClust | Chemical Similarity Clustering | Clustering and similarity searching for chemical libraries. | Free | Research | http://infochim.u-strasbg.fr/topoclust/ |
| MolCalc 2.0 | Online Quantum Calculations | Update to the original MolCalc with enhanced molecule builder and property prediction. | Free | Undergraduate / Research | https://www.molcalc.org |
| CrystalDiffract | X-ray Diffraction | Visualization and analysis of powder diffraction patterns. | Paid | Research | https://www.crystalmaker.com/crystaldiffract/ |
| iChemLabs ChemDoodle Web | Web Chemistry Toolkit | HTML5 toolkit for chemical drawing and visualization. | Paid | All Levels | https://web.chemdoodle.com |
| OMEGA (OpenEye) | Conformer Generation | High-performance software for conformer ensemble generation. | Paid | Research | https://www.eyesopen.com/omega |
| ChemRICH | Chemical Similarity Clustering | Chemical similarity enrichment analysis tool for metabolomics. | Free | Research | https://chemrich.fiehnlab.ucdavis.edu |
| Alvascience alvaDesc | Descriptor Calculation | Tool to calculate molecular descriptors for QSAR/QSPR modeling. | Freemium | Research | https://www.alvascience.com/alvadesc/ |
| CheS-Mapper | Chemical Space Mapper | Visualizes and analyzes the chemical space of compounds. | Open-source | Research | https://ches-mapper.org |
| MolSoft Giga-Search | Chemical Search Engine | Fast search tool for ultra-large chemical databases. | Paid | Research | https://molsoft.com/giga-search.html |
| BioVia Discovery Studio | Modeling & Simulation | Integrated suite for modeling proteins, antibodies, and ligands. | Paid | Research | https://discover.3ds.com/discovery-studio-visualizer-download |
| MDTraj | Molecular Trajectory Analysis | Python library for analyzing molecular dynamics trajectories. | Open-source | Research | https://mdtraj.org |
| LigPrep | Ligand Preparation | Tool for generating 3D conformers of ligands for simulation. | Paid | Research | https://www.schrodinger.com/ligprep |
| OpenMS | Mass Spectrometry | Library for LC/MS data management and analysis. | Open-source | Research | https://www.openms.de |
| CSD Python API | Crystallography Toolkit | API for accessing Cambridge Structural Database via Python. | Paid | Research | https://www.ccdc.cam.ac.uk/solutions/csd-core/components/csd-python-api/ |
| Schrödinger Suite | Molecular Modeling & Drug Design | Comprehensive platform for life sciences and materials research. | Paid | Research | https://www.schrodinger.com |
| Q-Chem | Quantum Chemistry | Advanced electronic structure package for quantum chemical calculations. | Paid | Research | https://www.q-chem.com |
| Firefly (PC-GAMESS) | Quantum Chemistry | High-performance ab initio package based on GAMESS. | Free (academic) | Research | http://classic.chem.msu.su/gran/gamess/index.html |
| MOPAC | Semi-Empirical Quantum Chemistry | Software for performing semi-empirical quantum chemistry calculations. | Free / Paid | Research | http://openmopac.net |
| xTB | Tight-Binding Quantum Methods | Semiempirical tight-binding quantum chemistry software. | Open-source | Research | https://github.com/grimme-lab/xtb |
| ORBITRAP | Mass Spectrometry | High-resolution MS technology for proteomics and metabolomics. | Paid | Research | https://www.thermofisher.com |
| UniProt | Protein Database | Comprehensive resource of protein sequences and functions. | Free | Research | https://www.uniprot.org |
| SwissADME | ADME Prediction | Free tool for pharmacokinetics and drug-likeness predictions. | Free | Research | http://www.swissadme.ch |
| BOILED-Egg Model | Brain Absorption & GI Prediction | Predicts GI absorption and blood-brain barrier penetration of molecules. | Free | Research | http://www.swissadme.ch/index.php |
| LigandScout FreeViewer | Pharmacophore Viewer | Free version for viewing pharmacophore models. | Free | Research | https://www.inteligand.com/ligandscout/ |
| KNIME Hub Cheminformatics | Cheminformatics Workflows | Cheminformatics extensions and workflows in KNIME Hub. | Open-source | Research | https://hub.knime.com/cheminformatics |
| BioTransformer | Metabolite Prediction | Predicts the metabolism and biotransformation of small molecules. | Open-source | Research | https://biotransformer.ca |
| Mol* Viewer | Molecular Viewer | Web-based 3D molecular visualization toolkit. | Open-source | All Levels | https://molstar.org |
| Cytoscape | Network Biology | Software platform for visualizing complex networks and pathways. | Open-source | Research | https://cytoscape.org |
| PathVisio | Pathway Editor | Tool for drawing, editing and analyzing biological pathways. | Open-source | Research | https://www.pathvisio.org |
| Proteopedia | Protein Structures | 3D protein structure encyclopedia with interactive features. | Free | Research | https://proteopedia.org |
| MEROPS | Peptidase Database | Information resource on peptidases and their inhibitors. | Free | Research | https://www.ebi.ac.uk/merops |
| PubChem Sketcher | Online Molecule Editor | Draw and search molecules in the PubChem database. | Free | All Levels | https://pubchem.ncbi.nlm.nih.gov/edit3/index.html |
| Molinstincts | Chemical Property Database | Commercial chemical information platform with computed properties. | Paid | Research | https://www.molinstincts.com |
| Cactus NCI Resolver | Chemical Identifier Resolver | Web service to convert chemical names, InChI, and SMILES. | Free | All Levels | https://cactus.nci.nih.gov/chemical/structure |
| ChemCalc | Molecular Formula Calculator | Tool for computing elemental composition and exact mass. | Free | Undergraduate / Research | https://www.chemcalc.org |
| WebQC | Online Chemistry Tools | Suite of chemistry tools like balancing equations and conversions. | Free | All Levels | https://www.webqc.org |
| Isotope Patterns | Mass Spectrometry | Tool for simulating isotope patterns from molecular formula. | Free | Research | https://www.chemcalc.org/isotope_patterns |
| MolProbity | Structure Validation | All-atom structure validation for macromolecules. | Free | Research | http://molprobity.biochem.duke.edu |
| RASPA | Molecular Simulation | Software for simulating adsorption and diffusion in porous materials. | Open-source | Research | https://www.iraspa.org |
| NMRShiftDB | NMR Database | Open-access NMR database for organic structures. | Open-source | Research | https://nmrshiftdb.nmr.uni-koeln.de |
| Pybel | Python Cheminformatics | Python wrapper for Open Babel for scripting chemical tasks. | Open-source | Research | https://openbabel.org/docs/dev/UseTheLibrary/Pybel.html |
| Packmol | Molecular Packing | Generates initial configurations for molecular dynamics simulations. | Open-source | Research | http://m3g.iqm.unicamp.br/packmol |
| NGL Viewer | Web Molecular Viewer | WebGL-based molecular graphics viewer for large complexes. | Open-source | Research | http://nglviewer.org |
| MolBook UNIPI | Compound Management | Tool for managing small-molecule databases and annotations. | Free | Research | https://www.molbook.org |
| Enamine REAL | Chemical Library | Ultra-large library of purchasable screening compounds. | Free (explore), Paid (purchase) | Research | https://enamine.net |
| ChemoInfo | Molecular Informatics | Educational resource for molecular informatics and QSAR. | Free | Undergraduate / Research | https://cheminfov.informatics.indiana.edu |
| BioAssay Ontology | Data Standardization | Semantic framework for describing biological assays. | Free | Research | https://bioassayontology.org |
| OPSIN | Name to Structure | Converts IUPAC names to structures using open algorithms. | Open-source | Research | https://opsin.ch.cam.ac.uk |
| Indigo Toolkit | Cheminformatics Toolkit | Provides fast cheminformatics operations and rendering tools. | Open-source | Research | https://lifescience.opensource.epam.com/indigo |
| Haz-Map | Toxic Chemical Database | Occupational exposure resource for hazardous substances. | Free | All Levels | https://hazmap.nlm.nih.gov |
| ChEBI | Chemical Entities of Biological Interest | Database of molecular entities focused on biologically relevant compounds. | Free | Research | https://www.ebi.ac.uk/chebi |
| ChemExper | Chemical Directory | Commercial directory of chemicals and suppliers. | Free | Research | https://www.chemexper.com |
| WikiPathways | Pathway Database | Open, collaborative platform for pathway information. | Open-source | Research | https://www.wikipathways.org |
| DrugBank | Drug Database | Comprehensive molecular and pharmacological data on drugs. | Free (academic) / Paid | Research | https://go.drugbank.com |
| MetaCyc | Biochemical Pathways | Database of experimentally determined metabolic pathways. | Free | Research | https://metacyc.org |
| ChemSpider | Chemical Database | Free chemical structure database by the Royal Society of Chemistry. | Free | All Levels | https://www.chemspider.com |
| ACD/I-Lab | Predictive Chemistry | Cloud-based platform for property prediction and structure elucidation. | Paid | Research | https://ilab.acdlabs.com |
| MolForge | Descriptor Generator | Software for descriptor and fingerprint generation for QSAR studies. | Open-source | Research | http://www.molforge.org |
| ChemPy | Python Chemistry Library | Python package for solving chemistry problems and equations. | Open-source | Research | https://github.com/bjodah/chempy |
| LabArchives | Electronic Lab Notebook | Secure digital lab notebook for research and education. | Freemium | All Levels | https://www.labarchives.com |
| Labguru | Research Data Management | Cloud-based electronic lab notebook and inventory manager. | Paid | Research | https://www.labguru.com |
| Elemental | Periodic Table App | Beautiful and educational periodic table app. | Freemium | High School / Undergraduate | https://elemental.periodictable.app |
| Periodic Table by Ptable | Interactive Periodic Table | Live periodic table with isotope data, trends, and compounds. | Free | All Levels | https://ptable.com |
| Molnix | Chemical Marketplace | Global platform to search and buy chemicals from suppliers. | Free | Research | https://www.molnix.com |
| Chemik | Mobile Chemistry App | Android app for solving chemistry problems and converting units. | Free | High School | https://play.google.com/store/apps/details?id=com.chemik |
| The Virtual Laboratory | Simulated Chemistry Labs | Australian National University's virtual lab for student experiments. | Free | Undergraduate | https://chemvl.adelaide.edu.au |
| Elemental Analysis Calculator | Molecular Mass Calculator | Computes elemental analysis for organic molecules. | Free | Undergraduate / Research | https://www.microchemlab.com/tools/elemental |
| Molinspiration | Molecular Property Predictor | Predicts molecular bioactivity and calculates physicochemical properties. | Freemium | Research | https://www.molinspiration.com |
| Quantum Espresso | Electronic Structure | Software for ab initio quantum chemistry and materials modeling. | Open-source | Research | https://www.quantum-espresso.org |
| VESTA | 3D Visualization | Visualization program for crystal, volumetric, and morphology data. | Free | Research | https://jp-minerals.org/vesta/en/ |
| ASE (Atomic Simulation Environment) | Simulation Toolkit | Python package for atomistic simulations using different engines. | Open-source | Research | https://wiki.fysik.dtu.dk/ase |
| PySCF | Quantum Chemistry | Python-based electronic structure program with multireference methods. | Open-source | Research | https://pyscf.org |
| HyperPhysics Chemistry | Chemistry Concepts | Concept maps and explanations for chemistry fundamentals. | Free | High School / Undergraduate | http://hyperphysics.phy-astr.gsu.edu/hbase/Chemical/chemcon.html |
| Symyx Draw | Chemical Structure Editor | Chemical drawing tool for creating publication-quality diagrams. | Free | Undergraduate / Research | https://symyxdemo.accelrys.com |
| PubChem BioAssay | Biological Assay Data | Database of bioactivity screens and assay results. | Free | Research | https://pubchem.ncbi.nlm.nih.gov/bioassay |
| ChEMBL | Drug Discovery Database | Large-scale bioactivity database for drug discovery. | Free | Research | https://www.ebi.ac.uk/chembl |
| BRENDA | Enzyme Database | Comprehensive enzyme information resource including structures and pathways. | Free | Research | https://www.brenda-enzymes.org |
| ChemDes | Descriptor Calculation | Free web-based platform for molecular descriptor calculation. | Free | Research | http://www.scbdd.com/chemdes/ |
| RxnFinder | Reaction Search Engine | Searches reactions and associated molecules in chemistry literature. | Free | Research | https://www.rxnfinder.org |
| Reaxys | Reaction Database | Commercial tool for synthetic chemistry data, reaction planning, and sourcing. | Paid | Research | https://www.reaxys.com |
| ChemRobot | Automation Tool | AI assistant for drawing and automating chemistry tasks. | Freemium | All Levels | https://chemrobot.ai |
| The Chemical Thesaurus | Chemical Reaction Pathways | Educational resource to explore chemical reactions and their connections. | Free | Undergraduate | https://www.chemthesaurus.com |
| PubChem Periodic Table | Interactive Table | Access element data, compounds, isotopes, and more from NCBI. | Free | All Levels | https://pubchem.ncbi.nlm.nih.gov/ptable |
| ZINC15 | Ligand Database | Database of purchasable compounds for virtual screening. | Free | Research | https://zinc15.docking.org |
| OpenReact | Reaction Prediction | Tool for predicting reaction outcomes using AI models. | Open-source | Research | https://github.com/OpenReactAI |
| RMG (Reaction Mechanism Generator) | Reaction Simulation | Tool for automatic generation of chemical kinetic mechanisms. | Open-source | Research | https://rmg.mit.edu |
| COOT | Crystallographic Model Building | Model-building tool for macromolecular crystallography. | Open-source | Research | https://www2.mrc-lmb.cam.ac.uk/personal/pemsley/coot |
| NMRium | NMR Data Viewer | Web-based tool to process and visualize NMR data files. | Open-source | Research | https://www.nmrium.org |
| ChemTrix | Chemistry Calculators | Web-based tools for unit conversions, molarity, and stoichiometry. | Free | High School / Undergraduate | https://www.chemtrix.org |
| ThermoCalc | Thermodynamic Calculations | Software for phase diagram and materials property calculations. | Paid | Research | https://www.thermocalc.com |
| ChemWiz | Chemical Calculator App | Mobile app with molar mass, pH, and stoichiometry solvers. | Paid | High School / Undergraduate | https://www.chemwiz.app |
| Ghemical | Computational Chemistry | Molecular modeling package with visualization and calculations. | Open-source | Research | http://bioinformatics.org/ghemical |
| ChemCollective Virtual Lab | Virtual Laboratory | Interactive labs for learning fundamental chemistry concepts. | Free | High School / Undergraduate | http://www.chemcollective.org/vlab |
| ChemReaX | Reaction Simulation | Simulates chemical reactions and equilibrium in a virtual lab. | Free | High School / Undergraduate | https://chemcollective.org/chemreaX |
| AvoVision | Molecular Viewer | 3D molecular visualizer integrated with Avogadro tools. | Open-source | Undergraduate / Research | https://avogadro.cc |
| SciTouch Periodic Table | Mobile App | Interactive periodic table app with real-time data and trends. | Freemium | High School / Undergraduate | https://www.scitouch.com |
| PyQuante | Quantum Chemistry | Python suite for quantum chemistry calculations using numerical methods. | Open-source | Research | https://github.com/rpmuller/pyquante2 |
| RDKitJS | Web Cheminformatics | JavaScript version of RDKit for browser-based chemical informatics. | Open-source | Research | https://github.com/rdkit/rdkit-js |
| NBO6 (Natural Bond Orbital) | Electronic Structure | Tool for analyzing chemical bonding based on electron density. | Paid | Research | http://nbo6.chem.wisc.edu |
| BKChem | Structure Drawing | Free 2D chemical structure editor for Linux and Windows. | Open-source | Undergraduate / Research | http://bkchem.zirael.org |
| Jmol | 3D Molecule Viewer | Java-based molecular visualization tool. | Open-source | All Levels | http://jmol.sourceforge.net |
| XDrawChem | 2D Drawing | Chemical structure editor with X11 interface and SVG export. | Open-source | Undergraduate | http://xdrawchem.sourceforge.net |
| Ketcher | Web Structure Editor | Web-based chemical drawing tool by EPAM Systems. | Open-source | All Levels | https://lifescience.opensource.epam.com/ketcher |
| MSMS | Molecular Surfaces | Computes molecular surface triangulation for visualization. | Free | Research | https://ccsb.scripps.edu/msms |
| QikProp | ADME Prediction | Software to predict pharmaceutically relevant properties of molecules. | Paid | Research | https://www.schrodinger.com/qikprop |
| COSMOtherm | Thermodynamic Simulation | Predicts thermodynamic properties using COSMO-RS theory. | Paid | Research | https://www.cosmologic.de |
| eQuilibrator | Thermodynamic Calculations | Biochemical thermodynamics calculator for metabolic reactions. | Free | Research | https://equilibrator.weizmann.ac.il |
| OMELETTE | Omics Data Integration | Tool for integrating metabolomics and gene expression data. | Free | Research | https://github.com/metasystems/omelette |
| MoDeL | Learning Platform | Chemistry learning tool integrating models and simulations. | Free | High School / Undergraduate | https://chemcollective.org/modeling |
| IQmol | Molecular Visualization | Open-source 3D visualization tool with integration to Q-Chem. | Open-source | Research | http://iqmol.org |
| BioTransformer Web | Metabolite Prediction | Predicts small molecule metabolism for drug discovery. | Free | Research | https://biotransformer.ca |
| AlvaRunner | QSAR Tool | Runs and analyzes QSAR models with external descriptors. | Freemium | Research | https://www.alvascience.com/alvarunner/ |
| Bioclipse | Life Science Workbench | Rich-client platform for life sciences modeling and visualization. | Open-source | Research | https://www.bioclipse.net |
| SPORES | Molecule Preparation | Tool for preparing ligand structures for docking studies. | Open-source | Research | https://www.ebi.ac.uk/thornton-srv/software/SPORES/ |
| MetaPrint2D | Metabolite Prediction | Predicts site of metabolism in small molecules. | Free | Research | https://www.ebi.ac.uk/metaprint2d |
| Vina-GPU | Accelerated Docking | GPU-accelerated version of AutoDock Vina for faster virtual screening. | Open-source | Research | https://github.com/DeltaGroupNJUPT/Vina-GPU |
| LigandScout Advanced | Drug Design | Advanced pharmacophore modeling and screening software. | Paid | Research | https://www.inteligand.com/ligandscout |
| LigPlot+ | Interaction Diagrams | Generates schematic diagrams of protein-ligand interactions. | Free (academic) | Research | https://www.ebi.ac.uk/thornton-srv/software/LigPlus |
| Canvas | Cheminformatics | Chemical structure visualization, clustering, and property analysis. | Paid | Research | https://www.schrodinger.com/canvas |
| OpenSMILES | Chemical Format | Defines the SMILES chemical language standard. | Open-source | All Levels | http://opensmiles.org |
| NCI/CADD Group Chemoinformatics Tools | Drug Discovery Tools | Collection of chemoinformatics utilities from NCI. | Free | Research | https://cactus.nci.nih.gov/download/nci/ |
| eTOXlab | Toxicity Prediction | Framework for running and validating predictive toxicity models. | Open-source | Research | http://www.etoxlab.org |
| XenoSite | Metabolism Prediction | Predicts metabolism of xenobiotic compounds using neural nets. | Free | Research | https://swami.wustl.edu/xenosite |
| DruLiTo | Drug-Likeness Tool | Open-source tool for filtering and analyzing drug-like compounds. | Open-source | Research | http://www.niper.gov.in/pi_dev_tools/DruLiToWeb/DruLiTo_index.html |
| PharmaGist | Pharmacophore Alignment | Web server for pharmacophore detection and alignment. | Free | Research | http://bioinfo3d.cs.tau.ac.il/PharmaGist |
| Scaffold Hunter | Molecular Analysis | Tool for data visualization and structure-based analysis. | Open-source | Research | https://scaffoldhunter.sourceforge.net |
| Open Babel GUI | Cheminformatics | Graphical front-end to Open Babel tools for format conversion. | Open-source | Research | https://openbabel.org |
| VEGA ZZ | QSAR Modeling | QSAR model development and property prediction platform. | Open-source | Research | https://www.vegazz.net |
| eChemPortal | Chemical Safety | Access international chemical safety and regulatory data. | Free | All Levels | https://www.echemportal.org |
| QSAR Toolbox | Toxicology Assessment | Supports predictive toxicology based on chemical similarity. | Free | Research | https://qsartoolbox.org |
| MIQS | QSAR Database | Database of QSAR models and chemical descriptors. | Free | Research | http://www.miqlab.com/ |
| FMCS (Fast Maximum Common Substructure) | Chemical Comparison | Performs maximum common substructure searching. | Open-source | Research | https://github.com/rdkit/rdkit |
💬 Our Commitment for Digital Chemistry Tools
This page is part of our commitment to making chemistry more accessible, interactive, and digitally enriched. If you know of other great tools that should be added, or if you’d like to suggest categories and updates, feel free to reach out.
📩 Contact us or leave a comment below. Let’s build the most complete open chemistry toolkit together!