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Path:DMax Chemistry Assistant™ specific features > Start up dialog > Create a new session > Select molecule data |
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Click the Select SDfile button to open the SDfile of your choice. In the screen shots, we use file muta.sdf.
The SDfile is scanned, and the number of molecules found is reported (here 230).
For SDfiles with more than 50,000 examples, you can select the allow molecule count estimate check box in case you are not interested in an exact count. The estimate is computed with formula: (total = 50,000 * (total SDfile size / size of first 50,000 molecules).
You have to choose a molecule identification strategy:
Each time you change the selection, the sample key for the first molecule (d1 in the screenshot above) is updated.
- Molecule ID: the first line in the SDfile header
- Molecule name: the second line in the SDfile header
- Comments line: the third line in the SDfile header
- Sequence nr: the sequence number of the molecule in the SDfile file; this is a fallback strategy that is always available (unlike the other ones)
- Data item: the SDfile may contain properties per molecule; you can select one of those properties from the drop down box
Once you have selected a valid molecule key, you can click the Next button to go to the next step.
Alternatively, you can load additional data to be associated with the molecules in the SDfile from an Excel or spreadsheet text file, and/or you can prioritize the loaded molecules.
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