The reactive corpus, on the record.

Tools extracted directly from pinned upstream sources, each shipping with its full record apparatus.

3D3dmoljsmoduleABabinitmoduleAMambertoolsmoduleASasemoduleAGautodock-gpumoduleAVautodock-vinamoduleCDcdkmoduleCHchebimoduleCHchemblmoduleCHchempropnative toolCOcodmoduleCLconda-lockmoduleCPcp2kmoduleCRcrestmoduleCWcwltoolnative toolDEdeepchemmoduleDFdftbplusnative toolDLdgl-lifescinative toolDCdiffpy-cminative toolDOdockernative toolFPfpocketmoduleGNgninanative toolGNgnpsmoduleGPgpawmoduleGRgromacsmoduleGIgsas-iinative toolHMhmdbmoduleINindigomoduleIPipimoduleJJjmol-jsmolmoduleLAlammpsmoduleLIlipidmapsmoduleLMlmfitmoduleMAmassbankmoduleMAmatchmsmoduleMPmaterials-projectmoduleMDmdanalysismoduleMDmdtrajmoduleMOmoleculenetmodulemolstarmoduleMOmonamoduleMOmordredmoduleMRmrsimulatormoduleMSms2deepscoremoduleMSmsdialmoduleMZmzcloudmoduleMZmzminenative toolNEnextflownative toolNGnglmoduleNWnist-webbooknative toolNMnmrgluenative toolNMnmrsimmoduleNOnomadmoduleNWnwchemmoduleORopen-reaction-databasemoduleOPopenbabelnative toolOFopenff-forcefieldsnative toolOTopenff-toolkitnative toolOPopenmmnative toolopenmsnative toolOPopsinnative toolP2p2ranknative toolPApackmolnative toolPApadelmodulePAparmedmodulePHphonopymodulePLplumedmodulePRprolifmodulePRproteowizardmodulePSpsi4modulePUpubchemnative toolpy3dmolnative toolPYpybaselinesnative toolPYpyfaimodulePYpyopenmsmodulePYpyscfnative toolPYpyteomicsmoduleQCqcelementalmoduleQQqcelemental-qcschemamoduleQCqcenginemoduleQEquantum-espressomoduleQUquickvinamoduleRAradismoduleRLrcsb-ligandsmoduleRDrdkitmoduleRDrdockmoduleRErenvmoduleSSscipy-signalmoduleSEseekpathmoduleSMsminanative toolSNsnakemakenative toolSPspec2vecnative toolSPspectrochempymoduleSPspglibnative toolSUsumonative toolTHthermomlnative toolTGtorch-geometricnative toolULuniprot-ligand-crossrefnative toolURuspto-reaction-datasetnative toolXCxcmsnative toolXRxrayutilitiesmoduleXTxtbmoduleZIzincnative tool

Nodes, edges, and retrieval over the chemistry knowledge graph.

Readers and writers for chemical data formats.

Learned models for chemical property and activity prediction.

Structured records for chemical analysis runs.

Simulation setup, execution, and trajectory analysis.

Reaction prediction, retrosynthesis, and synthesis planning.

Chemistry-side bridges into the materials corpus.

QC checks for chemical data and runs.

Descriptor and fingerprint generation for machine learning.

Structure parsing, conformer generation, and standardization.

Molecular docking and binding affinity prediction.

Physicochemical and biological property prediction.

Graph representations of molecules and reactions.

Medchem work from hit to candidate.

MS processing and spectral analysis for chemistry.

Packaging compatibility and safety.

Formula parsing and cheminformatics utilities.

Formulation design and stability analysis.

Force fields and classical mechanics.

Structured reporting for chemical studies.

Absorption, distribution, metabolism, excretion, and toxicity.

Migration modeling for packaging and contact materials.

Polymer property prediction and characterization.

Toxicity prediction and safety screening.

Environmental distribution and fate modeling.

Hazard and risk assessment.

Chemical similarity search and substructure matching.

Molecular fingerprints for search and ML.

NMR spectra processing and prediction.

Scale-up and process simulation.

Analytical chemistry calculations and checks.

Chromatography method development and analysis.

Multi-step chemistry workflows.

Spectral processing across techniques.

Programmatic entry points for chemistry.

Molecular and reaction visualization.

X-ray and electron diffraction analysis.

Thermal property measurement and analysis.