lbvs_consent 2.1.1 · OCaml Package

module Log : sig ... end

module Fp = Fingerprint

module Ht = BatHashtbl

module L = MyList

module StringSet = BatSet.String

module Utls = MyUtils

val no_index : int

type t = {

}

val get_index : t -> int

val get_name : t -> string

val get_ic50 : t -> float

val get_fp : t -> Fp.t

val is_active : t -> bool

val get_bits : t -> Bitv.t

val count_set_bits : t -> int

val create : int -> string -> float -> Fp.t -> t

val of_maccs_string : int -> string -> t

val of_ecfp4_string : int -> string -> t

val of_pubch_string : int -> string -> t

val of_mop2d_string : int -> string -> t

val to_string : t -> string

val name_in_set : t -> StringSet.t -> bool

val most_potent_first : t list -> t list

val to_chan : Gzip.out_channel -> t -> unit

val from_chan : Gzip.in_channel -> t

type file_format =

val file_format_of_filename : string -> file_format

val do_we_have_ob_maccs : unit -> string option

val do_we_have_ecfp4_py : unit -> string option

val read_and_encode_one : Flags.fingerprint -> string -> Stdlib.in_channel -> t

val mol_reader_of_filename : string -> Stdlib.in_channel -> t

val mol_reader_of_filename_fp : Flags.fingerprint -> Stdlib.in_channel -> t

val from_some_file : file_format -> string -> t list

val from_file_fp : Flags.fingerprint -> string -> t list

val from_file : string -> t list

val from_downsized_file : float -> string -> t list * t list

val from_fp_file : string -> t list

val logarithmic_potency_scale : 
  t list ->
  (float * float) list * (string, float) Ht.t

val linear_potency_scale : 
  t list ->
  (float * float) list * (string, float) Ht.t

val potency_scale : t list -> (float * float) list * (string, float) Ht.t

val load_clusters : string -> (string, int) Ht.t

val tanimoto_score : t -> t -> float

val to_score_label : float -> t -> Score_label.t

package lbvs_consent