Springer Publishing

Wednesday, 24 June 2015

SMILES notation: The Functional SMILES Perspective

SMILES Perspectives

SMILES notation is so much fun to play with! Another reason why SMILES is an appropriate acronym. Because SMILES is a graph/connectivity language in string format, there are many ways to enumerate bond paths and subgraphs in molecules.

Wednesday, 20 May 2015

Chemical notations - working list

The following is a working list of chemical notations used in chemistry. It does not contain most commercial formats (SDF, MOL, Gaussian, XYZ, etc...) but instead focuses on formats which more linear and human-readable (i.e. not heavily based on coordinates).

Saturday, 11 April 2015

Chemicals in Canadian Law

Save the following data as .csv, or when importing into data software, use "," delimited. Next, replace all "(COMMA)" strings with a "," character as needed (especially when searching websites).

The R code outlining this action is below. You need to insert your own text where it says string or apply it to a character vector containing strings.