convert.implicit.to.explicit | Operations on molecules |
eval.desc | Evaluate a Molecular Descriptor |
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.point3d | Operations on atoms |
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 |
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.property | Set A Property On A Molecule |
view.molecule.2d | View 2D Structure Diagrams |
write.molecules | Write Molecules To Disk |