package lbvs_consent

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package lbvs_consent
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Module Lbvs_consent.MoleculeSource

Sourcemodule Log = Dolog.Log
Sourcemodule Fp = Fingerprint
module Ht = BatHashtbl
Sourcemodule L = MyList
module StringSet = BatSet.String
Sourcemodule Utls = MyUtils
Sourceval no_index : int
Sourcetype t = {
  1. index : int;
  2. name : string;
  3. ic50 : float;
  4. fp : Fp.t;
}
Sourceval get_index : t -> int
Sourceval get_name : t -> string
Sourceval get_ic50 : t -> float
Sourceval get_fp : t -> Fp.t
Sourceval is_active : t -> bool
Sourceval get_bits : t -> Bitv.t
Sourceval count_set_bits : t -> int
Sourceval create : int -> string -> float -> Fp.t -> t
Sourceval of_maccs_string : int -> string -> t
Sourceval of_ecfp4_string : int -> string -> t
Sourceval of_pubch_string : int -> string -> t
Sourceval of_mop2d_string : int -> string -> t
Sourceval to_string : t -> string
Sourceval name_in_set : t -> StringSet.t -> bool
Sourceval most_potent_first : t list -> t list
Sourceval to_chan : Gzip.out_channel -> t -> unit
Sourceval from_chan : Gzip.in_channel -> t
Sourcetype file_format =
  1. | SDF
  2. | MOL2
  3. | SMI
  4. | CSV
  5. | ECFP4
  6. | PUBCH
  7. | MOP2D
  8. | BIN
Sourceval file_format_of_filename : string -> file_format
Sourceval do_we_have_ob_maccs : unit -> string option
Sourceval do_we_have_ecfp4_py : unit -> string option
Sourceval read_and_encode_one : Flags.fingerprint -> string -> in_channel -> t
Sourceval mol_reader_of_filename : string -> in_channel -> t
Sourceval mol_reader_of_filename_fp : Flags.fingerprint -> in_channel -> t
Sourceval from_some_file : file_format -> string -> t list
Sourceval from_file_fp : Flags.fingerprint -> string -> t list
Sourceval from_file : string -> t list
Sourceval from_downsized_file : float -> string -> t list * t list
Sourceval from_fp_file : string -> t list
Sourceval logarithmic_potency_scale : t list -> (float * float) list * (string, float) Ht.t
Sourceval linear_potency_scale : t list -> (float * float) list * (string, float) Ht.t
Sourceval potency_scale : t list -> (float * float) list * (string, float) Ht.t
Sourceval load_clusters : string -> (string, int) Ht.t
Sourceval tanimoto_score : t -> t -> float
Sourceval to_score_label : float -> t -> Score_label.t