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Vfilter
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Download Vfilter |
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Vfilter analyzes
multiple conformations
of a molecule and removes
conformations that are identical to within user-specified tolerances.
Both global and local chemical symmetries are
accounted for when comparing a pair of conformations. For example, if
two conformations differ only
by a 180º rotation of a benzene ring, the local
symmetry of the
benzene is detected and applied so that the two conformations are
recognized as
identical. Alternate resonance forms, but not tautomers, are also
accounted
for when
identifying symmetries. |
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| User
Options |
| Command-line options provide detailed user
control, including: |
- energy cutoff for filtering out high energy
structures (for SDfiles that contain an <energy> block)
- distance tolerance for filtering repeat
structures
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| Windows User-Interface |
The MS Windows version of
Vfilter includes a convenient graphical user interface that facilitates assigning parameters, running Vfilter, and viewing its results. The interface brings together Vfilter, our molecular display program Vdisplay, and helpful Vfilter support utilities, as shown in the following screen-shots. (Click images for full-sized views.) |
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Vfilter version 1.0 for MS
Window2000/XP including a graphical user interface and Linux.
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| References |
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Identification of
symmetries in molecules and complexes; Chen, W., Huang, J., &
Gilson, M.K.; J. Chem. Inf. Comput. Sci., 2004, 44, 1301-1313.
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Fast assignment of
accurate partial atomic
charges. An electronegativity equalization method that accounts for
alternate resonance forms. Gilson,M.K., Gilson,H.S.R. &
Potter,M.J.; J. Chem. Inf. Comput. Sci. 2003, 43(6), 1982-1997.
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