Fasmifra 210

packages/fasmifra/fasmifra.2.1.0/opam

@@ -0,0 +1,47 @@
+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/v2.1.0.tar.gz"
+  checksum: [
+    "sha256=ea3c1a2566069096ede8ee4720dbea3261f797a1002c2557f3dd7ec30e6a45ce"
+  ]
+}