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| CHECK |
| Structure integrity check and normalization
of chemical state. |
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Features |
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| Features |
Description |
| input
file format |
SDFile |
| output
file format |
SDFile |
| control
ionization state |
can produce a neutral
form of the structure |
| hydrogen
atoms |
adds or strips away hydrogen
atoms |
| nitro
groups |
controls ionization
state of nitro groups (ionic or uncharged) |
| remove
salt |
removes smallest
counterion or removes molecule identical to salt
templates provided in a separate file |
| speed and reliability |
processes a data set of 100,100 small
to medium-sized molecules in 723 sec on a 1.0 GHz workstation
(7 ms/cpd, 100% conversion rate) |
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User Interface
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- Command line interface supporting batch mode
- Component for
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System Requirements |
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- Microsoft Windows NT/2000/XP
- SUSE Linux (Release 8/9/10, Kernel 2.4/2.6 for x86, 32/64bit)
- RedHat Linux (Release 8/9/Enterprise, Kernel 2.4/2.6 for x86, 32bit)
- Sun SPARC, Solaris 2.9 or higher
- Silicon Graphics, IRIX 6.5
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Additional Info |
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CHECK currently provides two methods
for removing counterions from the input file based either
on the size of the molecule or on the specification of
given counterions.
Both methods are demonstrated here with three structures:
- The default algorithm internally splits each input
record into molecules and discards all but the largest
molecule, as determined by the atom count, including
hydrogen atoms.
- Specified larger counterions can be removed by providing
a salt file to the program. Molecules found in that
file have precedence for deletion from the input record,
even if they are larger than their counterparts. In
this case, the salt file contains the pyridinium ion,
which is removed from each structure.
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Downloadable PDFs
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| A demo version is available on request.
Please register yourself for our .
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