ligand_evolution Namespace Reference

Functions
BooleanOptionKey const	ligand_evolution ("ligand_evolution")
FileOptionKey const	options ("ligand_evolution:options")
RealVectorOptionKey const	xyz ("ligand_evolution:xyz")
IntegerOptionKey const	external_scoring ("ligand_evolution:external_scoring")
FileOptionKey const	smiles_file ("ligand_evolution:smiles_file")
IntegerOptionKey const	n_scoring_runs ("ligand_evolution:n_scoring_runs")
StringOptionKey const	ligand_chain ("ligand_evolution:ligand_chain")
PathOptionKey const	pose_output_directory ("ligand_evolution:pose_output_directory")
StringOptionKey const	main_scfx ("ligand_evolution:main_scfx")
FileOptionKey const	score_mem_path ("ligand_evolution:score_mem_path")
FileOptionKey const	reagent_file ("ligand_evolution:reagent_file")
FileOptionKey const	reaction_file ("ligand_evolution:reaction_file")
StringOptionKey const	main_term ("ligand_evolution:main_term")
IntegerOptionKey const	n_generations ("ligand_evolution:n_generations")

Function Documentation

external_scoring()

IntegerOptionKey const ligand_evolution::external_scoring

(

"ligand_evolution:external_scoring"

)

ligand_chain()

StringOptionKey const ligand_evolution::ligand_chain

(

"ligand_evolution:ligand_chain"

)

ligand_evolution()

BooleanOptionKey const ligand_evolution::ligand_evolution

(

"ligand_evolution"

)

main_scfx()

StringOptionKey const ligand_evolution::main_scfx

(

"ligand_evolution:main_scfx"

)

main_term()

StringOptionKey const ligand_evolution::main_term

(

"ligand_evolution:main_term"

)

n_generations()

IntegerOptionKey const ligand_evolution::n_generations

(

"ligand_evolution:n_generations"

)

n_scoring_runs()

IntegerOptionKey const ligand_evolution::n_scoring_runs

(

"ligand_evolution:n_scoring_runs"

)

options()

FileOptionKey const ligand_evolution::options

(

"ligand_evolution:options"

)

pose_output_directory()

PathOptionKey const ligand_evolution::pose_output_directory

(

"ligand_evolution:pose_output_directory"

)

reaction_file()

FileOptionKey const ligand_evolution::reaction_file

(

"ligand_evolution:reaction_file"

)

reagent_file()

FileOptionKey const ligand_evolution::reagent_file

(

"ligand_evolution:reagent_file"

)

score_mem_path()

FileOptionKey const ligand_evolution::score_mem_path

(

"ligand_evolution:score_mem_path"

)

smiles_file()

FileOptionKey const ligand_evolution::smiles_file

(

"ligand_evolution:smiles_file"

)

xyz()

RealVectorOptionKey const ligand_evolution::xyz

(

"ligand_evolution:xyz"

)