draw.molecule | Edit a 2D Molecular Structure |
eval.desc | Evaluate a Molecular Descriptor |
get.desc.classnames | Get Descriptor Class Names |
get.desc.engine | Get the Descriptor Engine |
get.desc.values | Extract Descriptor Values |
get.fingerprint | Evaluate Fingerprints |
get.property | Get the Value of a Molecule Property |
get.smiles | Get the SMILES for a Molecule |
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 |
view.molecule.3d | View a 3D Molecular Structure |
view.molecule.table | View Multiple 3D Structure and Associated Data |
write.molecules | Write Molecules To Disk |