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new file: packages/fasmifra/fasmifra.2.1.0/opam
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Francois C. M. Berenger
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Oct 25, 2024
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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. | ||
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Properties of the generated molecules might significantly match | ||
those of the training set (training set distribution matching). | ||
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Bibliography: | ||
============= | ||
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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" | ||
] | ||
} |