package molenc

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Module Molenc.FpMolSource

Sourcemodule A = Array
Sourcemodule Fp = Fingerprint
Sourcemodule Ht = Hashtbl
Sourcemodule L = MyList
Sourcetype t = {
  1. name : string;
  2. index : int;
  3. value : float;
  4. fp : Fp.t;
}
Sourceval create : string -> int -> float -> string -> t
Sourceval read_one_mol : string -> string * float * string
Sourceval parse_one : int -> string -> t
Sourceval to_string : t -> string
Sourceval to_out : out_channel -> t -> unit
Sourceval molecules_of_file : Utls.filename -> t list
Sourceval dist : t -> t -> float
Sourceval tani : t -> t -> float
Sourceval get_name : t -> string
Sourceval get_value : t -> float
Sourceval get_index : t -> int
Sourceval get_fp : t -> Fp.t
Sourceval nb_features : t -> int
Sourceval mol_is_active : string -> bool
Sourceval is_active : t -> bool
Sourceval drop_features : (Fp.IntMap.key, 'a) Fp.Ht.t -> t -> t
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