Table of Contents
Strings and Things
Antoine Lavoisier
Representing compounds as pictures
Representing compounds as pictures
Representing compounds as character strings
Representing compounds as character strings
Hill Order
Representing chemical structures on paper
Representing chemical structures on paper
Representing chemical structures.
Representing chemical structures.
Linking activity to structure
Representing stereochemistry
Representing molecules on paper.
Frederick Beilstein
Mechanisation of structure input
A primitive Chemical Information System
Wisswesser line notation
Wisswesser line notation.
Wisswesser line notation.
Wisswesser line notation.
Wisswesser line notation.
Line notations are part of the mainstream of chemical indexing
Line notations are part of the mainstream of chemical indexing
Machine readable structure representation.
Wisswesser Line Notation
Molecules in a computer.
CAOCI and CROSSBOW
“Line notations are dead”
Machine readable structure representation.
Machine readable structure representation.
The rebirth of line notations
Languages
SMILES
SMILES syntax
Example SMILES
Analyzing Molecules*
Derived properties
Derived properties
Beyond the structure diagram
SMARTS
Example SMARTS
Useful SMARTS
Rotatable bonds [!$(*#*)&!D1]-&!@[!$(*#*)&!D1]
Berzelius revisited
PPT Slide
Supplementary slides
Machine reading of information
Handling large amounts of data
Handling large amounts of data
Rotatable bonds [!$(*#*)&!D1]-&!@[!$(*#*)&!D1]
Counting things
Example
Estimating Measured Properties
Examples of properties to calculate
Molecular weight: a simple example
CLOGP: A more complicated example
CLOGP example
Estimating values for concepts
Example
Example
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