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descriptor calculator for compounds defined by a composition alone (only the composition is required)
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CompoundDescriptorCalculator used for calculating descriptors |
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countOptions = [('NVAL', 'total number of valence electrons'),
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Imports: RDConfig, chemutils, os, DbConnect, Parser, Descriptors, xrange
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gets possible descriptor names from a database **Arguments** - db: the name of the database to use - tbl1: the name of the table to be used for reading descriptor values - tbl2: the name of the table to be used for reading notes about the descriptors (*descriptions of the descriptors if you like*) - user: the user name for DB access - password: the password for DB access **Returns** a 2-tuple containing: 1) a list of column names 2) a list of column descriptors **Notes** - this uses _Dbase.DbInfo_ and Dfunctionality for querying the database - it is assumed that tbl2 includes 'property' and 'notes' columns |
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countOptions
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