This is the supporting information for Charmaine Chu's PhD thesis titled "Cheminfomatics: Quantitative Structure Property Relationship Studies on Ames Mutagenicity and Surfactants Properties, and Small Molecule Library Visualisation", containing the following:

Chapter 2: Predicting Ames Mutagenicity
Supporting Information 2.xlsx
• Contains Supporting Information 2.1a – c, 2.4, 2.5, 2.7 and 2.8
Supporting Information 2.zip
∟ Supporting Information 2.2.sdf
∟ Supporting Information 2.3.sdf
∟ Supporting Information 2.6.docx
Chapter 3: Understanding Polymer Detergent Properties via QSPR method
Supporting Information 3.xlsx
• Contains Supporting Information 3.1 – 3.5
Chapter 4: Novel Surfactant Descriptor – Potential Amphiphilicity
Supporting Information 4.xlsx
• Contains Supporting information 4.1 – 4.12
Chapter 5: Visualisation of Chemical Functionality for a Chemical Library
Supporting Information 5.xlsx
• Contains Supporting Information 5.1
Supporting Information 5.zip
∟ Supporting Information 5.2.dwar
∟ Supporting Information 5.3.dwar
∟ Supporting Information 5.4.dwar
∟ Supporting Information 5.5.pse
∟ Supporting Information 5.6.dwar
∟ Supporting Information 5.7.pse
∟ Supporting Information 5.8.pse
∟ Supporting Information 5.9.pse
• Note: Supporting Information 5.2 – 5.4 and 5.6 requires DataWarrior, Supporting Information 5.5, 5.7 – 5.9 requires PyMOL


Pipeline Pilot Protocols
CFMProtocol
∟ Alignment_Structures.sdf
∟ Chemical functionality mapping using geometrical alignment.ppxml
∟ Chemical functionality mapping using substructure alignment.ppxml
∟ MoleculeVectorMacro.dwam
∟ OverallVectorMacro.dwam
∟ ReadMe.txt
∟ Rings_in_Drugs.sdf
∟ Template generation.ppxml
∟ UserManual(Thesis).docx
• Contains files related to the protocols described in Chapter 5: Visualisation of Chemical Functionality for a Chemical Library
• Note: Pipeline Pilot protocols (.ppxml files) may require the import of components within Self Written.zip to run successfully
Potential amphiphilicity calculator.ppxml
• Protocol described in Chapter 4: Novel Surfactant Descriptor – Potential
Amphiphilicity
• Note: May require the import of components within Self Written.zip to run successfully
Self Written.zip
• Contains user written components required by the protocols described in Chapter 4: Novel Surfactant Descriptor – Potential Amphiphilicity and Chapter 5: Visualisation of Chemical Functionality for a Chemical Library to run successfully