| Package | Description |
|---|---|
| ambit2.db.search.structure | |
| ambit2.descriptors.processors | |
| ambit2.smarts.processors | |
| ambit2.smarts.query |
Ambit implementation of SMARTS parser
|
| ambit2.tautomers.processor |
| Class and Description |
|---|
| SMARTSPropertiesReader
Expects properties to accelerate smarts search , expected in CMLUtilities.SMARTSProp
|
| StructureKeysBitSetGenerator
Generates screening fingerprints / structural keys for smarts queries
|
| Class and Description |
|---|
| SMARTSPropertiesReader
Expects properties to accelerate smarts search , expected in CMLUtilities.SMARTSProp
|
| Class and Description |
|---|
| SMIRKSProcessor |
| SMIRKSTransformation
Placeholder for set of SMIRKS with additional options
|
| Class and Description |
|---|
| SMARTSPropertiesReader
Expects properties to accelerate smarts search , expected in CMLUtilities.SMARTSProp
|
| Class and Description |
|---|
| NeutraliseProcessor
Chemical structure neutralisation via set of predefined SMIRKS
/smirks/smirks.json. |
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