rdkit.ML.files module — The RDKit 2025.09.6 documentation

# 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:

    (independent variables, dependant variables).

  Return type:

    a tuple of two Numeric arrays