FILTER Database preparation Property calculation

Previous: 4. The Param File Up: FILTER Database preparation Property Next: 5.1 Filter file format

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5. The Filter Files

Filter is no longer dependent on any parameter files. However, there are two parameter files a user can provide if they would like to override or augment the default parameter sets. We recommend that you do this by modifying the provided default (filter_example and newrule_example) files rather than starting from scratch.

There are two primary files a user may choose to provide. The first is the filter file. It provides acceptable limits for all of the physical properties and functional groups in the default filter. The second is the newrule file. If you have a filter you like, but would like to augment it with a set of additional rules, these can be added with a newrule file.

• 5.1 Filter file format
  • 5.1.1 Customizing Filters
  • 5.1.2 Physical property limits
    • 5.1.2.1 Simple properties
    • 5.1.2.2 LogP
    • 5.1.2.3 Solubility
    • 5.1.2.4 Pharmacokinetic predictors
    • 5.1.2.5 Aggregators
  • 5.1.3 Elemental filters
  • 5.1.4 Functional group rules
  • 5.1.5 New rules
  • 5.1.6 Selection statements

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				FILTER Database preparation Property calculation

Previous: 4. The Param File Up: FILTER Database preparation Property Next: 5.1 Filter file format

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Documentation released on 31 January 2007.