Features
File Import
Chemical structures can be brought into SRC's estimation programs using
the "File Import" feature. A commercial chemical drawing program can be
used to draw a structure of the compound of interest. The structure is
then saved to a file in the drawing program, and that file can be
imported directly into SRC's estimation programs. Currently, all SRC
estimation programs support this feature.
Supported Drawing Programs
- Alchemy III
- ChemDraw
- HyperChem
- Chembase
- IsisDraw
- Molecular Presentation Graphics
- PCModel
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Supported File formats
- MOL
- HIN
- SKC
- MPG
- ROSDAL
- SCF
- SYBYL
- TPL
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User Functions
User Functions simplify the use of SRC's estimation programs by
providing easy access to pre-drawn structures. They also allow the user
to perform multiple estimations automatically.
Previous
Input
This function allows the user to recall the previously entered chemical.
If desired, the SMILES notation can then be changed and the calculation
re-run; useful for closely related isomers. This function also allows a
series of estimations with different parameters to be run.
Clear
Input Field
This function resets all input fields and clears them.
Save to User File
Users can saves their input to a file for later retrieval. This function
save the chemical name and SMILES notation.
User File Input
Recalls a previously saved chemical.
CAS Batch File Input
Users frequently want to perform estimations on a series of chemicals.
This batch input function allows a number of chemicals to be estimated
automatically using only their CAS Registry numbers as input. CAS
numbers are imported from a simple, user-created ASCII file (easily
generated from a database, spreadsheet, or word processor). This
function requires the
SMILESCAS Database .
CAS Number Input
The
SMILECAS Database
contains the SMILES notation of nearly 103,000 chemical compounds. This
function integrates the SMILESCAS database with SRC's estimation
programs. The structure of the chemical of interest can be retrieved
simply by typing its CAS Registry number.
Calculate
This function performs the chemical estimation. The calculation can also
be performed by using the page down key or the calculate
button on the main screen.
Batch
Estimations
Batch estimations allow the user to perform estimations on many
different chemicals in one session.
Text Batch File Input
The Text Batch File option uses a simple ASCII file of SMILES notations
as input. Each line of the file has the format: Chemical name : Smiles
notation that can be prepared in a word processor or ASCII editor or
exported from a database or spread sheet. This option has no limit on
the number of chemicals per session.
CAS Batch File Input
This batch input function allows a number of chemicals to be estimated
automatically using only their CAS Registry number as input. CAS numbers
are imported from a simple, user-created ASCII file (easily generated
from a database, spread sheet, or word processor). This function
requires the
SMILESCAS Database .
SD File Batch Input
All SRC estimation programs can use SD Files (MDL Information Systems,
Inc) for batch-mode input. This option has no limit on the number of
chemicals per session.
Experimental Value Adjustment
SRC's octanol/water partition coefficient (KowWin) and Henry's Law
constant (HenryWin) estimation programs have a
special function
that allows the user to refine the estimation method. Adjustments to the
estimation method can be made using experimental data from
structurally-similar compounds.
Unique Features of SRC's Estimation
Software
KowWin and HenryWin have a unique feature that the user can take
advantage of when performing estimations. If an experimental value is
available for a chemical with a structure similar to the compound of
interest, then its value can be entered directly into the program.
SRC's estimation technique then adjusts the
fragment constants using the experimental values, resulting in a more
accurate estimation. SRC is currently in the process of adapting this
technique to other estimation programs.
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