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Database preparation Property calculation | ||||
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Database preparation Property calculation | ||||
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It is the nature of database compound selection that the filters to be used are both dependent on the task at hand as well as the experiences and expertise of the user and the audience. For this reason, the compound filters used by Filter are fully customizable. Not only can the cutoff values of any of the default filter parameters be modified to any value, but individual filters can be turned off altogether simply by removing or commenting-out the lines referring to those filters in the filter file. For instance, a user can easily eliminate all of the functional group filtering simply by removing all the RULE lines from a filter file. Alternately, if a user only wants to calculate LogP and filter based on a maximum of 5.75, a filter file containing only a single line "MAX_XLOGP 5.75" is sufficient.
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Database preparation Property calculation | ||||
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