fingerprint Namespace Reference

Functions
BooleanOptionKey const	fingerprint ("fingerprint")
BooleanOptionKey const	print_eggshell ("fingerprint:print_eggshell")
RealOptionKey const	atom_radius_scale ("fingerprint:atom_radius_scale")
RealOptionKey const	atom_radius_buffer ("fingerprint:atom_radius_buffer")
RealOptionKey const	packing_weight ("fingerprint:packing_weight")
RealOptionKey const	dist_cut_off ("fingerprint:dist_cut_off")
BooleanOptionKey const	include_extrashell_to_set_origin ("fingerprint:include_extrashell_to_set_origin")
BooleanOptionKey const	include_hydrogens ("fingerprint:include_hydrogens")
BooleanOptionKey const	multiple_origin ("fingerprint:multiple_origin")
BooleanOptionKey const	use_DARC_gpu ("fingerprint:use_DARC_gpu")
BooleanOptionKey const	square_score ("fingerprint:square_score")
BooleanOptionKey const	darc_components ("fingerprint:darc_components")
IntegerOptionKey const	set_origin ("fingerprint:set_origin")
StringOptionKey const	origin_res_num ("fingerprint:origin_res_num")
BooleanOptionKey const	add_esp ("fingerprint:add_esp")
BooleanOptionKey const	darc_shape_only ("fingerprint:darc_shape_only")
BooleanOptionKey const	darc_elsts_only ("fingerprint:darc_elsts_only")
RealOptionKey const	esp_weight ("fingerprint:esp_weight")
RealOptionKey const	esp_protein_wt ("fingerprint:esp_protein_wt")
RealOptionKey const	esp_surface_wt ("fingerprint:esp_surface_wt")
BooleanOptionKey const	delphi_grid ("fingerprint:delphi_grid")
RealOptionKey const	cap_e_potential ("fingerprint:cap_e_potential")
BooleanOptionKey const	return_zero_darc_score ("fingerprint:return_zero_darc_score")
BooleanOptionKey const	set_surface_esp_to_zero ("fingerprint:set_surface_esp_to_zero")
BooleanOptionKey const	set_protein_esp_to_zero ("fingerprint:set_protein_esp_to_zero")
StringOptionKey const	inp_lig ("fingerprint:inp_lig")
StringOptionKey const	ref_lig ("fingerprint:ref_lig")

Function Documentation

add_esp()

BooleanOptionKey const fingerprint::add_esp

(

"fingerprint:add_esp"

)

atom_radius_buffer()

RealOptionKey const fingerprint::atom_radius_buffer

(

"fingerprint:atom_radius_buffer"

)

atom_radius_scale()

RealOptionKey const fingerprint::atom_radius_scale

(

"fingerprint:atom_radius_scale"

)

cap_e_potential()

RealOptionKey const fingerprint::cap_e_potential

(

"fingerprint:cap_e_potential"

)

darc_components()

BooleanOptionKey const fingerprint::darc_components

(

"fingerprint:darc_components"

)

darc_elsts_only()

BooleanOptionKey const fingerprint::darc_elsts_only

(

"fingerprint:darc_elsts_only"

)

darc_shape_only()

BooleanOptionKey const fingerprint::darc_shape_only

(

"fingerprint:darc_shape_only"

)

delphi_grid()

BooleanOptionKey const fingerprint::delphi_grid

(

"fingerprint:delphi_grid"

)

dist_cut_off()

RealOptionKey const fingerprint::dist_cut_off

(

"fingerprint:dist_cut_off"

)

esp_protein_wt()

RealOptionKey const fingerprint::esp_protein_wt

(

"fingerprint:esp_protein_wt"

)

esp_surface_wt()

RealOptionKey const fingerprint::esp_surface_wt

(

"fingerprint:esp_surface_wt"

)

esp_weight()

RealOptionKey const fingerprint::esp_weight

(

"fingerprint:esp_weight"

)

fingerprint()

BooleanOptionKey const fingerprint::fingerprint

(

"fingerprint"

)

include_extrashell_to_set_origin()

BooleanOptionKey const fingerprint::include_extrashell_to_set_origin

(

"fingerprint:include_extrashell_to_set_origin"

)

include_hydrogens()

BooleanOptionKey const fingerprint::include_hydrogens

(

"fingerprint:include_hydrogens"

)

inp_lig()

StringOptionKey const fingerprint::inp_lig

(

"fingerprint:inp_lig"

)

multiple_origin()

BooleanOptionKey const fingerprint::multiple_origin

(

"fingerprint:multiple_origin"

)

origin_res_num()

StringOptionKey const fingerprint::origin_res_num

(

"fingerprint:origin_res_num"

)

packing_weight()

RealOptionKey const fingerprint::packing_weight

(

"fingerprint:packing_weight"

)

print_eggshell()

BooleanOptionKey const fingerprint::print_eggshell

(

"fingerprint:print_eggshell"

)

ref_lig()

StringOptionKey const fingerprint::ref_lig

(

"fingerprint:ref_lig"

)

return_zero_darc_score()

BooleanOptionKey const fingerprint::return_zero_darc_score

(

"fingerprint:return_zero_darc_score"

)

set_origin()

IntegerOptionKey const fingerprint::set_origin

(

"fingerprint:set_origin"

)

set_protein_esp_to_zero()

BooleanOptionKey const fingerprint::set_protein_esp_to_zero

(

"fingerprint:set_protein_esp_to_zero"

)

set_surface_esp_to_zero()

BooleanOptionKey const fingerprint::set_surface_esp_to_zero

(

"fingerprint:set_surface_esp_to_zero"

)

square_score()

BooleanOptionKey const fingerprint::square_score

(

"fingerprint:square_score"

)

use_DARC_gpu()

BooleanOptionKey const fingerprint::use_DARC_gpu

(

"fingerprint:use_DARC_gpu"

)