Module glideanalysis

Returns an schrodinger.analysis.enrichment.Calculator instance.

@type file_name: string
@param file_name:
    The path to file upon which to operate.  The 'file_name'
    pose file may contain multiple poses for each ligand, but
    the analysis requires culling to the best pose per ligand.
    Default is ''.

@type file_type: string
@param file_type:
    Should be 'pv' or 'lib'; used to determine the position of the
    first ligand pose.  Default is 'pv'.

@type actives: list of strings
@param actives:
    Each string corresponds to the title of a known active used in
    the docking experiment.  Default is [].

@type total_ligands: int
@param total_ligands:
    Integer number of the total number of ligands used in the
    experiment. Default is 0.

@type report_header: string
@param report_header:
    Not implemented.  This parameter is ignored.

@type sort_property_1: string
@param sort_property_1:
    An m2io dataname that identifies the values for single pose per
    ligand sorting.  Default is "r_i_glide_gscore".

@type sort_property_2: string
@param sort_property_2:
    An m2io dataname that identifies the values of intra-ligand
    group sorting.  SP and HTVS poses should use 'r_i_glide_emodel'
    to pick the best pose of the same ligand-title.  XP poses should
    use 'i_glide_XP_PoseRank' to determine the best pose within a
    ligand-title group.  Default is "r_i_glide_emodel".

This is a convenience interface for
schrodinger.analysis.enrichment.Calculator,
which is the preferred Enrichment metric generator.
schrodinger.analysis.enrichment.Calculator has more metrics
(e.g. BEDROC, ROC, AUAC), support for interactive plotting, and
can generate plot png format files.  This function also implements
sort.py for better sorting performance.

Two files are created as a result of running this function;
a list of active compound titles in <root>_actives.txt and
a sorted structure file in <root>_efcalc<ext>, where <root> is the
basename and <ext> the extension of the filename provided.