Table 2 An overview of the Cinfony API.
From: Cinfony – combining Open Source cheminformatics toolkits behind a common interface
Class name | Purpose |
|---|---|
Molecule | Wraps a molecule instance of the underlying toolkit and provides access to methods that act on molecules |
Atom | Wraps an atom instance of the underlying toolkit |
MoleculeData | Provides dictionary-like access to the information contained in the tag fields in SDF and MOL2 files |
Outputfile | Handles multimolecule output file formats |
Smarts | Wraps the SMARTS functionality of the toolkit in an analogous way to the Python 're' module for regular expression matching |
Fingerprint | Simplifies Tanimoto calculation of binary fingerprints |
Function name | |
readfile | Return an iterator over Molecules in a file |
readstring | Return a Molecule |
Variable name | |
descs | A list of descriptor IDs |
forcefields | A list of forcefield IDs |
fps | A list of fingerprint IDs |
informatsaa | A list of input format IDs |
outformats | A list of output format IDs |