OEBroodStatusCode

Attention

This is a preliminary API and may be improved based on user feedback. It is currently available in C++ and Python.

This namespace contains constants. The error code number can be extracted using OEGetBroodStatus.

BondOrderMismatch

Mismatch attachment bond orders

DBSetupFailed

Failed to setup database reader with query molecule

EmptyDatabase

Database is empty of fragments

ExcessStrain

Excess strain

Failed

Failed

Failed2DConstr

Failed to pass 2D constraint

FailedAttachCut

Failed to pass attachment cutoff

FailedConstraints

Failed to pass 3D constraints & receptor clash

FailedETAttach

ET attach failure

FailedFragFilter

Failed to initialize fragment filtering

FailedInit

Failed to initialize database fragment

FailedInitAttach

Failed to initialize attachment geometries

FailedPropFilter

Failed to pass property filter

FailedProteinSelect

Protein receptor/selection failure

FailedQueryInit

Failed query initialization

FailedQueryMolRead

Failed to read query molecule

FailedRMSCut

Failed to pass rms Cutoff

FailedSetupOpt

Failed to setup optimization

FailedShapeCut

Failed to pass shape Cutoff

HasRingAtoms

Has ring atoms

InsuffRingAtoms

Insufficient ring atoms

InvalidOptions

Invalid Options

InvalidScore

Invalid Score

InvalidQuery3D

Query molecule must have 3D coordinates

InvalidQueryAttach

Query selection contains none or more than 3 attachments

InvalidQueryMol

Invalid query molecule

InvalidQueryNoHeavyAtoms

Query selection contains no heavy atoms

InvalidQueryProtein

Invalid query protein

InvalidQueryRing

Query selection contains invalid partial ring

InvalidQuerySel

Query selection does not match molecule

InvalidQuerySelProt

Invalid query selectivity protein

ManifestCheckFailed

Manifest check failed to find a complete brood database

MissingQueryFrag

Missing query fragment

NewFPGenerated

New fingerprints generated

NoAttachPt

No attachment points in database fragment

NoConformers

No conformers available in DB fragment

NoCPDDBGenerated

Unable to generate similarity database from cpddb

NoRingAtoms

No ring atoms

NoSelectionClash

No selection clash

PreGeneratedFPDetected

Identified and using pre-generated fingerprints for cpddb similarity

ProteinBump

Molecule clashes with protein

ReceptorClash

Receptor clash

SelectFail

Molecule not clashing with selection protein

Success

Success

UnableToFindDatabase

Unable to find brood database directory

UnableToOpenDatabase

Unable to open database (corrupt or nonexistent file)

UnequalAttachPt

Different number of attachments

UnstableBonds

Unstable bonds