Class XpPVParser

Class for parsing a PV file with XP-descriptor information

Instance Methods

[hide private]

__init__(self, filename)
Read PV file and create a table of XP Descriptor terms

parseBlock_SL(self, ctnum)
XP parsing for single-ligand scoring.

parseBlock_F(self, ctnum, st)
XP parsing for fragment scoring.

Method Details

[hide private]

parseBlock_SL(self, ctnum)

XP parsing for single-ligand scoring. Given ctnum, get and parse XP block return an array of tuples. tuple[0] is an atom number and tuple[1] is the corresponding XP score for that atom Added: tuple[2] the energy type e.g. r_xpdes_HBond which will be later set as an atom-level property.

parseBlock_F(self, ctnum, st)

XP parsing for fragment scoring. Use st argument to determine the number of rings associated with a set of atoms. Given ctnum, get and parse XP block return an array of tuples containing energy type e.g. r_xpdes_HBond which will be later set as an atom-level property.

Each entry = (atom number, XP score, energy type property)