| Class | Description |
|---|---|
| NeutraliseProcessor |
Chemical structure neutralisation via set of predefined SMIRKS
/smirks/smirks.json. |
| SMARTSPropertiesGenerator | |
| SMARTSPropertiesReader |
Expects properties to accelerate smarts search , expected in CMLUtilities.SMARTSProp
|
| SMIRKSProcessor | |
| SMIRKSTransformation |
Placeholder for set of SMIRKS with additional options
|
| StructureKeysBitSetGenerator |
Generates screening fingerprints / structural keys for smarts queries
|
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