rdkit.ML.files module¶
Generic file manipulation stuff
- class rdkit.ML.files.ReFile(fileName, mode='r', comment='#', trailer='\\n')¶
Bases:
object
convenience class for dealing with files with comments
- blank (all whitespace) lines, and lines beginning with comment
characters are skipped.
anything following a comment character on a line is stripped off
- readline()¶
read the next line and return it.
return ‘’ on EOF
- readlines()¶
return a list of all the lines left in the file
return [] if there are none
- rewind()¶
rewinds the file (seeks to the beginning)
- rdkit.ML.files.ReadDataFile(fileName, comment='#', depVarCol=0, dataType=<class 'float'>)¶
read in the data file and return a tuple of two Numeric arrays: (independent variables, dependant variables).
ARGUMENTS:
fileName: the fileName
comment: the comment character for the file
depVarcol: the column number containing the dependant variable
dataType: the Numeric short-hand for the data type
RETURNS:
a tuple of two Numeric arrays:
(independent variables, dependant variables).