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| SURFACE |
| Calculation of molecular surfaces-based
descriptors. |
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Features |
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| Features |
Description |
| input
file format |
CTX file |
| output
file format |
CTX file
TSV: tab separated file format
for import into spreadsheets and other applications |
| surface
calculation |
computes
molecular and accessible surface
controllable size of solvent
probe
controllable density of dots
used to render the surface |
| surface
properties |
computes
physicochemical surface properties such as the
molecular electrostatic field or the hydrogen
bonding field
converts these properties into
molecular descriptor by the mean of autocorrelation
functions |
| speed and reliability |
processes a data set of 100,100 small
to medium-sized molecules in 111,485 sec on a 1.0 GHz workstation
(1.1 s/cpd, 99,98% conversion rate) |
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User Interface
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| Command line interface supporting
batch mode |
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System Requirements |
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- Microsoft Windows NT/2000/XP
- SUSE Linux (Release 8/9, Kernel 2.4/2.6 for x86, AMD64)
- Red Hat Linux 8, 9, Enterprise (Kernel 2.4/2.6 for x86)
- Sun SPARC, Solaris 2.8 or higher
- Silicon Graphics, IRIX 6.5
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Additional Info |
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| Downloadable PDFs
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