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BaseScreen.BaseScreen --+ | PatternCountScreen
Expects as input (besides the oemolistream to screen and the oemolostream to output to) a SMARTS file describing the patterns to screen by. One SMARTS pattern string is expected for each line of the file. Furthermore, each SMARTS line should end with an additional token (whitespace separated) representing an integer "count." If not present (or the last token is not parsable as an integer), then a default value of ">=1" is assumed. A molecule passes this screen iff for each SMARTS pattern listed, the molecule contains exactly "count" instances of that pattern For example, a SMARTS file like the following: O=C[OH] CarboxylicAcid 2 [NH2] 0 [Sn] Tin Will screen for all molecules that contain exactly 2 carboxylic acids, 0 primary amines and at least 1 tin atom. Note that the pattern label is not actually important (none specified for primary amine) and that if the count is ommitted (as in for Tin above), this is treated as a special case of "at least" rather than "exactly" 1.
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