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Path:DMax Chemistry Assistant™ specific features > Start up dialog > Create a new session > Load molecule data |
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The loading of molecule data starts automatically. In this step, an internal database is created from the SDfile and any additional data (from spreadsheets or Excel files).
Progress and estimated time remaining are reported. On average, loading from an SDfile proceeds at about 30,000 molecules per hour.
At any time, you can stop the loading process by clicking the red round button in the bottom right corner. You then have the option to proceed with the molecules loaded so far. This could be useful, e.g., to perform tests with a subset of your data.
Once the processing of SDfile entries has stopped, you can click the Next button to go to the next step.
Additional information is shown in case of prioritization (see Section Prioritize):
- the prioritization settings
- progress information:
- a histogram with the distibution of scores computed so far
- a plot showing the evolution of top (red) and bottom (blue) scores in the prioritized set as well as the current average (green)
- a table with the identifiers of the currently selected molecules, together with their computed scores
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