Class | Description |
---|---|
Canon |
An implementation based on the canon algorithm [Weininger, David and Weininger, Arthur and Weininger, Joseph
L., SMILES 2. Algorithm for Generation of Unique SMILES
Notation, Journal of Chemical Information and Computer
Sciences, 1989, 29:97-101].
|
CanonicalLabeler | Deprecated
this labeller uses slow data structures and has been replaced -
Canon |
ConjugatedPiSystemsDetector | |
EquivalentClassPartitioner |
An algorithm for topological symmetry.
|
GIMatrix |
This class is intended to provide the user an efficient way of implementing matrix of double number and
using normal operations (linear operations, addition, subtraction, multiplication, inversion, concatenation)
on them.
|
HuLuIndexTool |
Collection of methods for the calculation of topological indices of a
molecular graph.
|
InChINumbersTools |
Tool for calculating atom numbers using the InChI algorithm.
|
MorganNumbersTools |
Compute the extended connectivity values (Morgan Numbers) [Morgan, H.L., The Generation of a Unique Machine Description for Chemical
Structures - A Technique Developed at Chemical Abstracts Service., J.Chem.Doc., 1965, 5:107-113].
|
Copyright © 2017. All Rights Reserved.