Overview:

• Include your own CIF files in the analysis
• Automatic distance/angle generation
• Automatic chemical symmetry correction
• 3D fragment viewer overlay screen
• Friendlier interface and 'Quick Start' guides
• Analysis of up to 4000 fragments and up to 20 atoms per fragment in one single run
• Automatic comparison of all fragments with each other
• Two independant methods of clustering to determine optimum clustering
• Highly interactive graphic displays update clustering in real-time
• Automatic generation of distances and angles
• Facilities to correct for local chemical symmetry

Data Evaluation:

• Customisable graphics to allow for professional looking output
• Ability to re-run on selected subset of original input
• Integration with Mercury or ConQuest to view structures
• 3D viewer allows overlay of selected fragments
• 2D viewer related selected variables to original fragment

Data Visualisation:

• Colour-coded cell displays for easy overview of results
• CSD Refcodes displayed for fragment identification
• Dendrogram display for similarity analysis
• Fully interactive rotatable 3D plots
• similar hits visibly cluster together
• Tables of raw numerical results

• Similarity analysis performed on all variables
• Separate graphical displays for variable results
• Scatter plot diagrams to relate variables trends to back to structures