enzdes Namespace Reference

Functions
BooleanOptionKey const	enzdes ("enzdes")
StringOptionKey const	checkpoint ("enzdes:checkpoint")
BooleanOptionKey const	enz_score ("enzdes:enz_score")
BooleanOptionKey const	enz_repack ("enzdes:enz_repack")
BooleanOptionKey const	cst_opt ("enzdes:cst_opt")
BooleanOptionKey const	cst_predock ("enzdes:cst_predock")
RealOptionKey const	trans_magnitude ("enzdes:trans_magnitude")
RealOptionKey const	rot_magnitude ("enzdes:rot_magnitude")
RealOptionKey const	dock_trials ("enzdes:dock_trials")
BooleanOptionKey const	cst_min ("enzdes:cst_min")
BooleanOptionKey const	cst_design ("enzdes:cst_design")
IntegerOptionKey const	design_min_cycles ("enzdes:design_min_cycles")
BooleanOptionKey const	make_consensus_mutations ("enzdes:make_consensus_mutations")
BooleanOptionKey const	bb_min ("enzdes:bb_min")
RealOptionKey const	bb_min_allowed_dev ("enzdes:bb_min_allowed_dev")
RealOptionKey const	loop_bb_min_allowed_dev ("enzdes:loop_bb_min_allowed_dev")
RealOptionKey const	minimize_ligand_torsions ("enzdes:minimize_ligand_torsions")
RealOptionKey const	minimize_all_ligand_torsions ("enzdes:minimize_all_ligand_torsions")
BooleanOptionKey const	chi_min ("enzdes:chi_min")
BooleanOptionKey const	min_all_jumps ("enzdes:min_all_jumps")
BooleanOptionKey const	cst_dock ("enzdes:cst_dock")
BooleanOptionKey const	run_ligand_motifs ("enzdes:run_ligand_motifs")
BooleanOptionKey const	enz_debug ("enzdes:enz_debug")
FileOptionKey const	cstfile ("enzdes:cstfile")
FileOptionKey const	enz_loops_file ("enzdes:enz_loops_file")
BooleanOptionKey const	flexbb_protocol ("enzdes:flexbb_protocol")
BooleanOptionKey const	remodel_protocol ("enzdes:remodel_protocol")
BooleanOptionKey const	kic_loop_sampling ("enzdes:kic_loop_sampling")
StringOptionKey const	dump_loop_samples ("enzdes:dump_loop_samples")
BooleanOptionKey const	fix_catalytic_aa ("enzdes:fix_catalytic_aa")
IntegerOptionKey const	additional_packing_ligand_rb_confs ("enzdes:additional_packing_ligand_rb_confs")
IntegerOptionKey const	ex_catalytic_rot ("enzdes:ex_catalytic_rot")
IntegerOptionKey const	single_loop_ensemble_size ("enzdes:single_loop_ensemble_size")
IntegerOptionKey const	loop_generator_trials ("enzdes:loop_generator_trials")
BooleanOptionKey const	no_catres_min_in_loopgen ("enzdes:no_catres_min_in_loopgen")
RealOptionKey const	mc_kt_low ("enzdes:mc_kt_low")
RealOptionKey const	mc_kt_high ("enzdes:mc_kt_high")
RealOptionKey const	min_cacb_deviation ("enzdes:min_cacb_deviation")
RealOptionKey const	max_bb_deviation ("enzdes:max_bb_deviation")
RealOptionKey const	max_bb_deviation_from_startstruct ("enzdes:max_bb_deviation_from_startstruct")
IntegerOptionKey const	remodel_trials ("enzdes:remodel_trials")
BooleanOptionKey const	remodel_secmatch ("enzdes:remodel_secmatch")
BooleanOptionKey const	dump_inverse_rotamers ("enzdes:dump_inverse_rotamers")
RealOptionKey const	remodel_aggressiveness ("enzdes:remodel_aggressiveness")
RealOptionKey const	favor_native_res ("enzdes:favor_native_res")
BooleanOptionKey const	detect_design_interface ("enzdes:detect_design_interface")
BooleanOptionKey const	include_catres_in_interface_detection ("enzdes:include_catres_in_interface_detection")
BooleanOptionKey const	arg_sweep_interface ("enzdes:arg_sweep_interface")
RealOptionKey const	arg_sweep_cutoff ("enzdes:arg_sweep_cutoff")
RealOptionKey const	cut1 ("enzdes:cut1")
RealOptionKey const	cut2 ("enzdes:cut2")
RealOptionKey const	cut3 ("enzdes:cut3")
RealOptionKey const	cut4 ("enzdes:cut4")
RealOptionKey const	lig_packer_weight ("enzdes:lig_packer_weight")
BooleanOptionKey const	no_unconstrained_repack ("enzdes:no_unconstrained_repack")
RealOptionKey const	secmatch_Ecutoff ("enzdes:secmatch_Ecutoff")
FileOptionKey const	change_lig ("enzdes:change_lig")
StringOptionKey const	process_ligrot_separately ("enzdes:process_ligrot_separately")
BooleanOptionKey const	start_from_random_rb_conf ("enzdes:start_from_random_rb_conf")
RealOptionKey const	bb_bump_cutoff ("enzdes:bb_bump_cutoff")
RealOptionKey const	sc_sc_bump_cutoff ("enzdes:sc_sc_bump_cutoff")
BooleanOptionKey const	no_packstat_calculation ("enzdes:no_packstat_calculation")
StringOptionKey const	compare_native ("enzdes:compare_native")
BooleanOptionKey const	final_repack_without_ligand ("enzdes:final_repack_without_ligand")
BooleanOptionKey const	dump_final_repack_without_ligand_pdb ("enzdes:dump_final_repack_without_ligand_pdb")
BooleanOptionKey const	parser_read_cloud_pdb ("enzdes:parser_read_cloud_pdb")

Function Documentation

IntegerOptionKey const enzdes::additional_packing_ligand_rb_confs

(

"enzdes:additional_packing_ligand_rb_confs"

)

RealOptionKey const enzdes::arg_sweep_cutoff

(

"enzdes:arg_sweep_cutoff"

)

BooleanOptionKey const enzdes::arg_sweep_interface

(

"enzdes:arg_sweep_interface"

)

RealOptionKey const enzdes::bb_bump_cutoff

(

"enzdes:bb_bump_cutoff"

)

BooleanOptionKey const enzdes::bb_min

(

"enzdes:bb_min"

)

RealOptionKey const enzdes::bb_min_allowed_dev

(

"enzdes:bb_min_allowed_dev"

)

FileOptionKey const enzdes::change_lig

(

"enzdes:change_lig"

)

StringOptionKey const enzdes::checkpoint

(

"enzdes:checkpoint"

)

BooleanOptionKey const enzdes::chi_min

(

"enzdes:chi_min"

)

StringOptionKey const enzdes::compare_native

(

"enzdes:compare_native"

)

BooleanOptionKey const enzdes::cst_design

(

"enzdes:cst_design"

)

BooleanOptionKey const enzdes::cst_dock

(

"enzdes:cst_dock"

)

BooleanOptionKey const enzdes::cst_min

(

"enzdes:cst_min"

)

BooleanOptionKey const enzdes::cst_opt

(

"enzdes:cst_opt"

)

BooleanOptionKey const enzdes::cst_predock

(

"enzdes:cst_predock"

)

FileOptionKey const enzdes::cstfile

(

"enzdes:cstfile"

)

RealOptionKey const enzdes::cut1

(

"enzdes:cut1"

)

RealOptionKey const enzdes::cut2

(

"enzdes:cut2"

)

RealOptionKey const enzdes::cut3

(

"enzdes:cut3"

)

RealOptionKey const enzdes::cut4

(

"enzdes:cut4"

)

IntegerOptionKey const enzdes::design_min_cycles

(

"enzdes:design_min_cycles"

)

BooleanOptionKey const enzdes::detect_design_interface

(

"enzdes:detect_design_interface"

)

RealOptionKey const enzdes::dock_trials

(

"enzdes:dock_trials"

)

BooleanOptionKey const enzdes::dump_final_repack_without_ligand_pdb

(

"enzdes:dump_final_repack_without_ligand_pdb"

)

BooleanOptionKey const enzdes::dump_inverse_rotamers

(

"enzdes:dump_inverse_rotamers"

)

StringOptionKey const enzdes::dump_loop_samples

(

"enzdes:dump_loop_samples"

)

BooleanOptionKey const enzdes::enz_debug

(

"enzdes:enz_debug"

)

FileOptionKey const enzdes::enz_loops_file

(

"enzdes:enz_loops_file"

)

BooleanOptionKey const enzdes::enz_repack

(

"enzdes:enz_repack"

)

BooleanOptionKey const enzdes::enz_score

(

"enzdes:enz_score"

)

BooleanOptionKey const enzdes::enzdes

(

"enzdes"

)

IntegerOptionKey const enzdes::ex_catalytic_rot

(

"enzdes:ex_catalytic_rot"

)

RealOptionKey const enzdes::favor_native_res

(

"enzdes:favor_native_res"

)

BooleanOptionKey const enzdes::final_repack_without_ligand

(

"enzdes:final_repack_without_ligand"

)

BooleanOptionKey const enzdes::fix_catalytic_aa

(

"enzdes:fix_catalytic_aa"

)

BooleanOptionKey const enzdes::flexbb_protocol

(

"enzdes:flexbb_protocol"

)

BooleanOptionKey const enzdes::include_catres_in_interface_detection

(

"enzdes:include_catres_in_interface_detection"

)

BooleanOptionKey const enzdes::kic_loop_sampling

(

"enzdes:kic_loop_sampling"

)

RealOptionKey const enzdes::lig_packer_weight

(

"enzdes:lig_packer_weight"

)

RealOptionKey const enzdes::loop_bb_min_allowed_dev

(

"enzdes:loop_bb_min_allowed_dev"

)

IntegerOptionKey const enzdes::loop_generator_trials

(

"enzdes:loop_generator_trials"

)

BooleanOptionKey const enzdes::make_consensus_mutations

(

"enzdes:make_consensus_mutations"

)

RealOptionKey const enzdes::max_bb_deviation

(

"enzdes:max_bb_deviation"

)

RealOptionKey const enzdes::max_bb_deviation_from_startstruct

(

"enzdes:max_bb_deviation_from_startstruct"

)

RealOptionKey const enzdes::mc_kt_high

(

"enzdes:mc_kt_high"

)

RealOptionKey const enzdes::mc_kt_low

(

"enzdes:mc_kt_low"

)

BooleanOptionKey const enzdes::min_all_jumps

(

"enzdes:min_all_jumps"

)

RealOptionKey const enzdes::min_cacb_deviation

(

"enzdes:min_cacb_deviation"

)

RealOptionKey const enzdes::minimize_all_ligand_torsions

(

"enzdes:minimize_all_ligand_torsions"

)

RealOptionKey const enzdes::minimize_ligand_torsions

(

"enzdes:minimize_ligand_torsions"

)

BooleanOptionKey const enzdes::no_catres_min_in_loopgen

(

"enzdes:no_catres_min_in_loopgen"

)

BooleanOptionKey const enzdes::no_packstat_calculation

(

"enzdes:no_packstat_calculation"

)

BooleanOptionKey const enzdes::no_unconstrained_repack

(

"enzdes:no_unconstrained_repack"

)

BooleanOptionKey const enzdes::parser_read_cloud_pdb

(

"enzdes:parser_read_cloud_pdb"

)

StringOptionKey const enzdes::process_ligrot_separately

(

"enzdes:process_ligrot_separately"

)

RealOptionKey const enzdes::remodel_aggressiveness

(

"enzdes:remodel_aggressiveness"

)

BooleanOptionKey const enzdes::remodel_protocol

(

"enzdes:remodel_protocol"

)

BooleanOptionKey const enzdes::remodel_secmatch

(

"enzdes:remodel_secmatch"

)

IntegerOptionKey const enzdes::remodel_trials

(

"enzdes:remodel_trials"

)

RealOptionKey const enzdes::rot_magnitude

(

"enzdes:rot_magnitude"

)

BooleanOptionKey const enzdes::run_ligand_motifs

(

"enzdes:run_ligand_motifs"

)

RealOptionKey const enzdes::sc_sc_bump_cutoff

(

"enzdes:sc_sc_bump_cutoff"

)

RealOptionKey const enzdes::secmatch_Ecutoff

(

"enzdes:secmatch_Ecutoff"

)

IntegerOptionKey const enzdes::single_loop_ensemble_size

(

"enzdes:single_loop_ensemble_size"

)

BooleanOptionKey const enzdes::start_from_random_rb_conf

(

"enzdes:start_from_random_rb_conf"

)

RealOptionKey const enzdes::trans_magnitude

(

"enzdes:trans_magnitude"

)