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Vcharge calculates accurate "ab initio-like"
partial atomic charges for an SDfile of drug-like compounds in ~0.1seconds/compound and outputs an SDfile with the calculated partial charges
embedded in an easily parsable datablock. Try
Vcharge Online.
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Vconf is a powerful and flexible 2D-to-3D and
conformational search program which accepts an SD file of drug-like
compounds in arbitrary initial conformations and uses a unique,
symmetry-aware output filter to ensure that no conformations are
repeated in the output. Available as a command-line driven Linux or MS
Windows 2000/XP application.
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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.
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Vrms provides the root-mean-square deviation
(RMSD) between a series of test conformations of a molecule and a
reference conformation. Vrms can calculate the RMSD with or without
considering the symmetry of the molecule. The molecules may also be
superimposed on the reference structure before the RMSD is calculated
allowing the reference structure
to be in a different frame of reference from the test conformations.
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Vdisplay
is a free Windows application for quickly and easily viewing Vcharge
and Vconf outputs, and is also a convenient 3D viewer for SDfiles.
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details.) |
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