- add
Add one template library to another.
- assignLayout
Assign a 2D layout to the atom container using the contents of the library. If
multiple coordinates
- decodeCoordinates
Decode coordinates that have been placed in a byte buffer.
- decodeEntry
Create a library entry from a SMILES string with the coordinates suffixed in
binary. The entry shoul
- empty
Create an empty template library.
- encodeCoordinates
Encode coordinates in a string.
- encodeEntry
Encodes an entry in a compact string representation. The encoded entry is a
SMILES string with the c
- cansmi
Internal - create a canonical SMILES string temporarily adjusting to default
hydrogen count. This me
- createEntry
Create a library entry from an atom container. Note the entry is not added to
the library.
- getCoordinates
Get all templated coordinates for the provided molecule. The return collection
has coordinates order
- load
Load a template library from an input stream.
- reorderCoords
Reorder coordinates.