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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 applied to lists of molecules. Spartan is optimized to operate on lists of hundreds of molecules (not thousands or tens of thousands). |
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NOEs |
NOE data can be applied to conformational searching as a post-processing filter. |
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On-line Infrared and UV/vis data |
If your computer has internet connectivity, Spartan'10 can retrieve 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'10 can retrieve 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'10 can optionally extract bound ligands and their environment from protein (PDB) files, along with customizable 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 (SMD) and Spartan Specta and Properties Database (SSPD), users can save Spartan data in the .spentry format (Spartan Molecular Database format) and construct custom databases, extend the computational models, and the number of molecules
available from within Spartan. |
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