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release fasmifra 2.1.0 (#26786)
Cherrypicked from @UnixJunkie PR #26786
Signed-off-by: Marcello Seri <marcello.seri@gmail.com>
Co-authored-by: Marcello Seri <marcello.seri@gmail.com>
authored by
François Bérenger
Marcello Seri
and committed by
GitHub
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packages/fasmifra/fasmifra.2.1.0/opam
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packages/fasmifra/fasmifra.2.1.0/opam
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opam-version: "2.0"
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authors: "Francois Berenger"
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maintainer: "unixjunkie@sdf.org"
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homepage: "https://github.com/UnixJunkie/FASMIFRA"
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bug-reports: "https://github.com/UnixJunkie/FASMIFRA/issues"
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dev-repo: "git+https://github.com/UnixJunkie/FASMIFRA.git"
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license: "GPL-3.0-or-later"
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build: ["dune" "build" "-p" name "-j" jobs]
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install: [
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["cp" "bin/fasmifra_fragment.py" "%{bin}%/fasmifra_fragment.py"]
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["cp" "bin/fasmifra_rm_cut_bonds.sh" "%{bin}%/fasmifra_rm_cut_bonds.sh"]
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["cp" "bin/fasmifra_frag_dict.py" "%{bin}%/fasmifra_frag_dict.py"]
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["cp" "bin/fasmifra_GA.sh" "%{bin}%/fasmifra_GA.sh"]
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]
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depends: [
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"base-unix"
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"batteries" {>= "3.3.0"}
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"dolog" {>= "6.0.0"}
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"dune" {>= "1.11"}
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"minicli" {>= "5.0.0"}
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"ocaml" {>= "5.0.0"}
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"line_oriented" {>= "1.2.0"}
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"conf-rdkit" {>= "1"}
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"conf-python-3" {>= "1.0.0"}
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]
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synopsis: "Molecular Generation by Fast Assembly of SMILES Fragments"
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description: """
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Generate molecules fast given a molecular training set.
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Properties of the generated molecules might significantly match
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those of the training set (training set distribution matching).
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Bibliography:
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=============
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Berenger, F., & Tsuda, K. (2021).
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Molecular generation by Fast Assembly of (Deep) SMILES fragments.
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Journal of Cheminformatics, 13(1), 1-10.
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https://doi.org/10.1186/s13321-021-00566-4
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"""
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url {
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src:
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"https://github.com/UnixJunkie/FASMIFRA/archive/refs/tags/v2.1.0.tar.gz"
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checksum: [
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"sha256=ea3c1a2566069096ede8ee4720dbea3261f797a1002c2557f3dd7ec30e6a45ce"
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]
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}