The SMARTS Visualiser
An Interactive Graphical Tool for Using SMARTS to Analyse
and Manipulate Chemical Structures
Dave Cosgrove
AstraZeneca
- Originally Intended for
- Debugging Complex SMARTS definitions
- Assisting with overlays of 3D structures
- Now a general-purpose tool for 'Daylight-Related' tasks e.g.
- Substructural Analysis - struct_anal
- R-Group tabulation and classification
- 'VanDrie' Pairs
- Examining hitlists from 3D searching programs e.g. ROCS
- Investigating clusters
- Uses SMILES, SMARTS and Depict Toolkits
- Written in C++ with X/Motif for GUI and OpenGL for drawing
And so to the demo...