package lbvs_consent

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module Log = Dolog.Log
module Fp = Fingerprint
module Ht = BatHashtbl
module L = MyList
module StringSet = BatSet.String
module Utls = MyUtils
val no_index : int
type t = {
  1. index : int;
  2. name : string;
  3. ic50 : float;
  4. fp : Fp.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 =
  1. | SDF
  2. | MOL2
  3. | SMI
  4. | CSV
  5. | ECFP4
  6. | PUBCH
  7. | MOP2D
  8. | BIN
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
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