Feature Dashboard

Generated from feature metadata, benchmark manifests, and optional result snapshots. Benchmark observations are informational and never affect feature status or release health. Run cargo xtask benchmark when you want a fresh comparison. Do not hand-edit this file.

Aavailable Mlast match Dlast differences Elast error -not available

Features shared by both molecular domains are intentionally shown in both chemistry tables. Benchmark columns come only from registered manifests for typed small-molecule and macromolecule corpora.

Small molecules

Small-molecule features with small-molecule benchmark corpora.

Reference codebase: RDKit v2026.03.3

Supplemental semantic references: Enamine Discovery Diversity Set 2026-07-05; PL-REX 1.0.1 ligand corpus 2026-07-09; PubChem PUG REST 2026-07-05
algo.aromaticity.rdkit-likeRDKit-like aromaticity perceptionalgorithms96supportedMMMM
algo.canonical-rankingCanonical atom rankingalgorithms7supportedMMMM
algo.geometry-minimizationGeometry minimizationalgorithms5supported----
algo.rings.fastFast ring membership detectionalgorithms10supportedMMMM
algo.rings.sssrSmallest-set ring basisalgorithms13supportedMMMM
algo.substructure.vf2VF2 substructure searchalgorithms3supported----
algo.valence.rdkit-likeRDKit-like valence perceptionalgorithms16supportedMMMM
api.public-facadePublic API facadeapi19supported----
chem.hydrogen-normalizationHydrogen topology normalizationchemistry3supportedM-M-
chem.sanitize.rdkit-likeRDKit-like sanitization pipelinechemistry16supportedMMMM
core.atom-bondCore atom and bond modelcore7supported----
core.conformer-propertiesConformer propertiescore2supported----
core.conformersCore conformer coordinate storagecore7supportedMMMM
core.graphCore molecular graphcore9supported----
core.unitsPhysical quantities and unitscore1supported----
descriptor.molecularMolecular descriptorsdescriptors4experimentalM---
fp.morganMorgan fingerprintfingerprints1planned----
io.mol.v2000.parseMolfile V2000 parserio18supportedMMMM
io.mol.v2000.writeMolfile V2000 writerio12supportedMMMM
io.mol.v3000.parseMolfile V3000 parserio18supportedMMMM
io.mol.v3000.writeMolfile V3000 writerio13supportedMMMM
io.sdf.v2000.parseSDF V2000 parserio19supportedMMMM
io.sdf.v2000.writeSDF V2000 writerio11supportedMMMM
io.smiles.canonicalCanonical SMILES writerio32supportedMM--
io.smiles.isomericIsomeric SMILES writerio10supportedM---
io.smiles.parseSMILES parserio18supportedMM-M
io.smiles.writeNoncanonical SMILES writerio11supportedMM-M
model.force-field.dreidingDREIDING force-field adaptermodeling6supported----
model.potentialModel potential interfacemodeling5supported----
model.systemFixed-topology molecular modelmodeling7supported----
query.graphSyntax-independent query graphquery1supported----
query.smartsSMARTS query parsingquery3supported----
stereo.cipCIP stereochemistrystereo42supportedMMMM
stereo.perceptionStereochemistry perceptionstereo24supportedMMMM
stereo.representationStereochemistry representationstereo13supportedMMMM

Macromolecules

Macromolecular features with PDB-derived benchmark corpora.

Reference codebase: Biopython v1.87; DSSP executable: mkdssp v4.6.1
algo.geometry-minimizationGeometry minimizationalgorithms5supported--
api.public-facadePublic API facadeapi19supported--
bio.hierarchy.smcraSMCRA-like biomolecular hierarchybio8supported--
bio.mmcif.interpretmmCIF molecular interpretationbio9supported--
bio.secondary-structure.dsspDSSP protein secondary structurebio5supportedMM
core.atom-bondCore atom and bond modelcore7supported--
core.conformer-propertiesConformer propertiescore2supported--
core.conformersCore conformer coordinate storagecore7supported--
core.graphCore molecular graphcore9supported--
core.unitsPhysical quantities and unitscore1supported--
io.mmcif.parsemmCIF document parserio11supportedMM
io.mmcif.writemmCIF molecular model writerio3supported--
model.force-field.dreidingDREIDING force-field adaptermodeling6supported--
model.potentialModel potential interfacemodeling5supported--
model.systemFixed-topology molecular modelmodeling7supported--

Infrastructure and harness

Repository feature-registry and benchmark-harness capabilities. These rows do not use an external chemistry reference codebase.
benchmark.harnessOptional reference benchmark harnessinfrastructure41supported
dashboard.feature-registryFeature registry and dashboardinfrastructure14supported

Feature dependency graph

Generated from depends_on. Arrows point from a prerequisite to the feature that depends on it; columns are deterministic dependency layers.

planned experimental supported deprecated

Feature dependency graph Directed acyclic graph of repository features. Arrows lead from dependencies to dependents. layer 0 Optional reference benchmark harness — supported; depends on: nonebenchmark.harness Core molecular graph — supported; depends on: nonecore.graph Physical quantities and units — supported; depends on: nonecore.units Feature registry and dashboard — supported; depends on: nonedashboard.feature-registry mmCIF document parser — supported; depends on: noneio.mmcif.parse layer 1 Fast ring membership detection — supported; depends on: core.graphalgo.rings.fast SMCRA-like biomolecular hierarchy — supported; depends on: core.graphbio.hierarchy.smcra Core atom and bond model — supported; depends on: core.graphcore.atom-bond Core conformer coordinate storage — supported; depends on: core.graph, core.unitscore.conformers layer 2 Smallest-set ring basis — supported; depends on: algo.rings.fastalgo.rings.sssr RDKit-like valence perception — supported; depends on: core.graph, core.atom-bondalgo.valence.rdkit-like Conformer properties — supported; depends on: core.conformers, core.atom-bondcore.conformer-properties Syntax-independent query graph — supported; depends on: core.atom-bondquery.graph Stereochemistry representation — supported; depends on: core.graph, core.atom-bondstereo.representation layer 3 RDKit-like aromaticity perception — supported; depends on: core.graph, algo.rings.fast, algo.rings.sssr, algo.valence.rdkit-likealgo.aromaticity.rdkit-like Hydrogen topology normalization — supported; depends on: core.graph, core.atom-bond, core.conformers, stereo.representation, algo.valence.rdkit-likechem.hydrogen-normalization Molecular descriptors — experimental; depends on: core.graph, core.atom-bond, core.units, algo.valence.rdkit-likedescriptor.molecular Molfile V2000 parser — supported; depends on: core.graph, core.atom-bond, core.conformers, core.units, stereo.representationio.mol.v2000.parse SMILES parser — supported; depends on: core.graph, core.atom-bond, stereo.representationio.smiles.parse Fixed-topology molecular model — supported; depends on: core.graph, core.atom-bond, core.conformers, core.units, stereo.representation, bio.hierarchy.smcramodel.system SMARTS query parsing — supported; depends on: query.graphquery.smarts Stereochemistry perception — supported; depends on: stereo.representation, algo.valence.rdkit-likestereo.perception layer 4 VF2 substructure search — supported; depends on: core.graph, query.graph, algo.valence.rdkit-like, algo.rings.fast, algo.aromaticity.rdkit-likealgo.substructure.vf2 mmCIF molecular interpretation — supported; depends on: bio.hierarchy.smcra, model.system, core.conformer-properties, core.units, io.mmcif.parsebio.mmcif.interpret DSSP protein secondary structure — supported; depends on: bio.hierarchy.smcra, model.systembio.secondary-structure.dssp RDKit-like sanitization pipeline — supported; depends on: algo.valence.rdkit-like, algo.rings.sssr, algo.aromaticity.rdkit-like, stereo.perceptionchem.sanitize.rdkit-like Molfile V2000 writer — supported; depends on: io.mol.v2000.parse, core.units, stereo.representationio.mol.v2000.write Molfile V3000 parser — supported; depends on: io.mol.v2000.parse, core.units, stereo.representationio.mol.v3000.parse SDF V2000 parser — supported; depends on: io.mol.v2000.parseio.sdf.v2000.parse Noncanonical SMILES writer — supported; depends on: io.smiles.parse, stereo.representationio.smiles.write Model potential interface — supported; depends on: model.system, core.unitsmodel.potential layer 5 Canonical atom ranking — supported; depends on: chem.sanitize.rdkit-likealgo.canonical-ranking Geometry minimization — supported; depends on: model.potential, core.unitsalgo.geometry-minimization Morgan fingerprint — planned; depends on: chem.sanitize.rdkit-likefp.morgan mmCIF molecular model writer — supported; depends on: bio.hierarchy.smcra, bio.mmcif.interpret, model.system, core.unitsio.mmcif.write Molfile V3000 writer — supported; depends on: io.mol.v3000.parse, core.units, stereo.representationio.mol.v3000.write SDF V2000 writer — supported; depends on: io.mol.v2000.write, io.sdf.v2000.parseio.sdf.v2000.write Isomeric SMILES writer — supported; depends on: io.smiles.write, stereo.representation, stereo.perceptionio.smiles.isomeric DREIDING force-field adapter — supported; depends on: model.system, model.potential, core.unitsmodel.force-field.dreiding layer 6 Canonical SMILES writer — supported; depends on: io.smiles.write, algo.canonical-ranking, stereo.representationio.smiles.canonical CIP stereochemistry — supported; depends on: stereo.representation, stereo.perception, chem.sanitize.rdkit-like, algo.canonical-rankingstereo.cip layer 7 Public API facade — supported; depends on: core.units, core.graph, core.atom-bond, core.conformer-properties, bio.hierarchy.smcra, bio.mmcif.interpret, io.mmcif.parse, io.mmcif.write, chem.sanitize.rdkit-like, chem.hydrogen-normalization, query.graph, query.smarts, algo.substructure.vf2, io.smiles.parse, io.smiles.write, io.smiles.canonical, io.mol.v2000.parse, io.mol.v2000.write, io.mol.v3000.parse, io.mol.v3000.write, io.sdf.v2000.parse, io.sdf.v2000.write, algo.canonical-ranking, model.system, model.potential, algo.geometry-minimizationapi.public-facade