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List processing
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Spartan automatically processes files comprising lists of molecules, in general operations applicable to a single molecule may be appplied to lists of molecules. Spartan is optimized to operate on lists of a hundreds of molecules (not thousands or tens of thousands). |
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NOEs |
NOE data can be applied to confomrational searching as a post-processing filter. |
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On-line Infrared and UV/vis data |
If your computer has internet connectivity, Spartan'06 can retieve and plot experimental IR (~ 14,000 molecules) and UV/Vis (~ 1,500) spectra from the NIST Chemistry Webbook. |
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On-line NMR Chemical Shift data |
If your computer has internet connectivity, Spartan'06 can retieve and plot experimental NMR Chemical Shifts (~ 15,000 molecules) from the NMR database maintained by the University of Cologne. |
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Ligand and Binding Site Extraction |
Spartan'06 can optionally extract bound ligands and their envrionment from protein (PDB) files, along with customizeable chemical function descriptors (CFD's). |
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Constraints and Frozen Atoms |
Geometry optimization and conformational analysis are available subject to user specified constraints (of distance, angle, or torsion angle) and/or frozen atoms. |
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User Generated Database |
Parallel to the Spartan Molecular Database, user's can save Spartan data in the .spentry format (Spartan Molecular Database format) and construct custom databases, extend the computational models, and number of molecules
available from within Spartan. |
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