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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 data |
If your computer has internet connectivity, Spartan'06 Essential
can retieve and plot experimental IR (~ 14,000 molecules) spectra
from the NIST Chemistry Webbook. |
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On-line PDB Access |
Spartan'06 Essential can retrieve protein and nucleotide structures
from the RCSB Protein Data Bank via PDB-ID. |
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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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New Alignment Feature |
An
improved algorithm for molecular alignment is available, alignment
scores may be posted to the Spartan Spreadsheet. |
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