fasmifra.opam

opam-version: "2.0"
authors: "Francois Berenger"
maintainer: "unixjunkie@sdf.org"
homepage: "https://github.com/UnixJunkie/FASMIFRA"
bug-reports: "https://github.com/UnixJunkie/FASMIFRA/issues"
dev-repo: "git+https://github.com/UnixJunkie/FASMIFRA.git"
license: "GPL-3.0-or-later"
build: ["dune" "build" "-p" name "-j" jobs]
install: [
  ["cp" "bin/fasmifra_fragment.py"     "%{bin}%/fasmifra_fragment.py"]
  ["cp" "bin/fasmifra_rm_cut_bonds.sh" "%{bin}%/fasmifra_rm_cut_bonds.sh"]
  ["cp" "bin/fasmifra_frag_dict.py"    "%{bin}%/fasmifra_frag_dict.py"]
  ["cp" "bin/fasmifra_GA.sh"           "%{bin}%/fasmifra_GA.sh"]
]
depends: [
  "base-unix"
  "batteries" {>= "3.3.0"}
  "dolog" {>= "6.0.0"}
  "dune" {>= "1.11"}
  "minicli" {>= "5.0.0"}
  "ocaml" {>= "5.0.0"}
  "line_oriented" {>= "1.0.0"}
  "conf-rdkit" {>= "1"}
  "conf-python-3" {>= "1.0.0"}
]
synopsis: "Molecular Generation by Fast Assembly of SMILES Fragments"
description: """
Generate molecules fast given a molecular training set.

Properties of the generated molecules might significantly match
those of the training set (training set distribution matching).

Bibliography:
=============

Berenger, F., & Tsuda, K. (2021).
Molecular generation by Fast Assembly of (Deep) SMILES fragments.
Journal of Cheminformatics, 13(1), 1-10.
https://doi.org/10.1186/s13321-021-00566-4
"""
# url {
#   src: "https://github.com/UnixJunkie/FASMIFRA/archive/refs/tags/vXXX.tar.gz"
#   checksum: "md5=YYY"
# }