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| bpdata | Boiling Point Data |
| cdkFormula-class | Class cdkFormula, a class for handling molecular formula |
| convert.implicit.to.explicit | Operations on molecules |
| do.aromaticity | Perform Aromaticity Detection, atom typing or isotopic configuration |
| do.isotopes | Perform Aromaticity Detection, atom typing or isotopic configuration |
| do.typing | Perform Aromaticity Detection, atom typing or isotopic configuration |
| eval.atomic.desc | Evaluate an Atomic Descriptor |
| eval.desc | Evaluate a Molecular Descriptor |
| generate.formula | Generate a cdkFormula object. |
| get.alogp | Commonly Used Molecular Descriptors |
| get.atomic.desc.names | Get the names of the available atomic descriptors |
| get.atomic.number | Operations on atoms |
| get.atoms | Get the atoms from a molecule or bond |
| get.bonds | Get the bonds from a molecule |
| get.connected.atom | Get the atom connected to an atom in a bond |
| get.desc.categories | Get Descriptor Class Names |
| get.desc.names | Get Descriptor Class Names |
| get.exact.mass | Operations on molecules |
| get.fingerprint | Evaluate Fingerprints |
| get.formula | Get the formula object from a formula character. |
| get.isotopes.pattern | Generate the isotope pattern. |
| get.mol2formula | Parser a molecule to formula object. |
| get.point2d | Operations on atoms |
| get.point3d | Operations on atoms |
| get.properties | Get All Property Values of a Molecule |
| get.property | Get the Value of a Molecule Property |
| get.smiles | Get the SMILES for a Molecule |
| get.smiles.parser | Get a SMILES Parser |
| get.symbol | Operations on atoms |
| get.total.charge | Get the Total Charge for the Molecule |
| get.total.hydrogen.count | Get the Total Hydrogen Count for a Molecule |
| get.tpsa | Commonly Used Molecular Descriptors |
| get.xlogp | Commonly Used Molecular Descriptors |
| isvalid.formula | Validate a cdkFormula object. |
| load.molecules | Load Molecular Structure From Disk |
| parse.smiles | Parse a SMILES String |
| remove.hydrogens | Remove Hydrogens from a Molecule |
| remove.property | Remove A Property From a Molecule |
| set.charge.formula | Set the charge to a cdkFormula object. |
| set.property | Set A Property On A Molecule |
| show-method | Class cdkFormula, a class for handling molecular formula |
| view.molecule.2d | View 2D Structure Diagrams |
| view.table | View 2D Structures With Data |
| write.molecules | Write Molecules To Disk |