package molenc
Molecular encoder/featurizer using rdkit and OCaml
Install
Dune Dependency
Authors
Maintainers
Sources
v16.13.0.tar.gz
sha256=deb4a9f58f49bd9cefb7cf2004ad7ce750aa949655e6f277d4c3e61dfa23c6d6
md5=e90db1862c04f7eb39cf437d33ddf9b3
doc/src/molenc/scale.ml.html
Source file scale.ml
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(* Copyright (C) 2020, Francois Berenger Yamanishi laboratory, Department of Bioscience and Bioinformatics, Faculty of Computer Science and Systems Engineering, Kyushu Institute of Technology, 680-4 Kawazu, Iizuka, Fukuoka, 820-8502, Japan. *) open Printf type t = Single of int (* encoding radius *) | Multi of int * int (* start-stop encoding radii *) let of_string s = if BatString.contains s ':' then let istr, jstr = BatString.split s ~by:":" in let i, j = int_of_string istr, int_of_string jstr in assert(i >= 0 && j >= 0 && i <= j); Multi (i, j) else Single (int_of_string s) (* Example first line: ^#radius=0..1$ i.e. the radius indicator is everything after "#radius=" *) let of_dictionary_header fn = let header = Utls.get_first_line fn in let prfx = "#radius=" in let prfx_len = String.length prfx in Utls.enforce (BatString.starts_with header prfx) "Scale.of_dictionary_header: not a circular FP dictionary header; \ --pairs CLI option probably missing"; let s = BatString.lchop ~n:prfx_len header in of_string s let to_string = function | Single i -> sprintf "%d" i | Multi (i, j) -> sprintf "%d:%d" i j let to_list = function | Single i -> [i] | Multi (i, j) -> BatList.range i `To j
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