lbvs_consent 2.2.0 (latest)

module Logger = Dolog.Log

module Log = Dolog.Log

module Cons = Consensus

module Fp = Fingerprint

module L = MyList

module Mol = Molecule

module Pol = Policy

module StringSet : sig ... end

module TopN = Top_keeper

module Utls = MyUtils

module SL : sig ... end

module BEDROC : sig ... end

module Vpt_point : sig ... end

module Vpt : sig ... end

val output_all_scores : int

val use_all_actives : int

val no_index : int

val no_label : bool

val no_tversky : float

type filename = string

val output_scores : filename -> Score_label.t list -> int -> unit

val compute_cumulated_activity : Score_label.t list -> Mol.t list -> float list

val compute_chemical_diversity : 
  Score_label.t list ->
  (string, int) Stdlib.Hashtbl.t ->
  float list

val force_scaffolds_diversity : 
  (string, int) Stdlib.Hashtbl.t ->
  Score_label.t list ->
  Score_label.t list

val output_float_curve : bool -> filename -> float list -> unit

val output_int_curve : bool -> filename -> int list -> unit

type cons_id = string

type name2cluster = (string, int) Stdlib.Hashtbl.t

type curve =

| AUC of cons_id * float
| PM of cons_id * float
| BEDROC of cons_id * float
| Accum_actives of cons_id * float list
| Accum_activity of cons_id * Score_label.t list * Mol.t list
| Chemical_diversity of cons_id * Score_label.t list * name2cluster

type merged_curve =

| AUC of cons_id * float list
| PM of cons_id * float list
| BEDROC of cons_id * float list
| Accum_actives of cons_id * float list
| Accum_activity of cons_id * float list
| Chemical_diversity of cons_id * float list

val get_cid : curve -> cons_id

val get_floats : curve -> float list

val is_accum_activity_curve : curve -> bool

val get_score_labels : curve list -> Score_label.t list option

val similar_curves : curve -> curve -> bool

val group_curves : curve list -> curve list list

val merge_curves : curve list -> merged_curve

val output_curves : string -> bool -> merged_curve list -> unit

val remove_queries_from_database : Cons.t -> Mol.t list -> Mol.t list

val single_query : 
  Mol.t list ->
  Mol.t list ->
  (string, int) Stdlib.Hashtbl.t ->
  Cons.t ->
  curve list

val oppo_scorer : 
  (Fp.t -> Fp.t -> float) ->
  (Mol.t -> unit) ->
  Fp.t list ->
  Mol.t ->
  Score_label.t

val index_queries : Fp.t list -> Vpt.t

val fast_oppo_scorer : (Mol.t -> unit) -> Vpt.t -> Mol.t -> Score_label.t

val cons_scorer : (Fp.t -> float) -> (Mol.t -> unit) -> Mol.t -> Score_label.t

val compute_score_labels : 
  Mol.t list ->
  (string, int) Stdlib.Hashtbl.t ->
  Cons.t ->
  Score_label.t list

val rank_active_molecules : Score_label.t list -> (int * Score_label.t) list

val query : 
  Mol.t list ->
  Mol.t list ->
  (string, int) Stdlib.Hashtbl.t ->
  Cons.t ->
  curve list

val pcons_query : Cons.t -> filename -> filename -> int -> int -> unit

val shuffle_then_cut : int -> 'a list -> 'a list

val split_then_shuffle : int -> Mol.t list -> Mol.t list

val random_choices : bool -> int -> int -> Mol.t list -> Mol.t list list

val scan_policies : int -> int -> Cons.Mol.t list -> Cons.t list

val create_cons_queries : 
  bool ->
  int ->
  Pol.t ->
  int ->
  Cons.Mol.t list ->
  Cons.t list

val single_cons_query : bool -> int -> Pol.t -> Cons.Mol.t list -> Cons.t

val main : unit -> unit

package lbvs_consent