lbvs_consent.opam

opam-version: "2.0"
authors: "Francois Berenger"
maintainer: "unixjunkie@sdf.org"
homepage: "https://github.com/UnixJunkie/consent"
bug-reports: "https://github.com/UnixJunkie/consent/issues"
dev-repo: "git+https://github.com/UnixJunkie/consent.git"
license: "GPL"
build: [
  [make "obmaccs"]
  ["dune" "build" "-p" name "-j" jobs]
]
install: [
  ["cp" "bin/lbvs_consent_ecfp4.py" "%{bin}%/lbvs_consent_ecfp4.py"]
  ["cp" "src/lbvs_consent_ob_maccs" "%{bin}%/lbvs_consent_ob_maccs"]
]
depends: [
  "ocaml" {>= "5.0.0"}
  "dune" {>= "1.6"}
  "batteries" {>= "3.0.0"}
  "bitv" {>= "1.2"}
  "parany" {>= "13.1.0"} # we need Parany.get_rank()
  "dolog" {>= "4.0.0"}
  "camlzip"
  "qcheck"
  "vpt"
  "cpm" {>= "4.0.0"}
  "dokeysto"
  "minicli" {>= "5.0.0"}
  "conf-boost"
  "conf-openbabel"
  "conf-python-3"
  "conf-rdkit"
  "conf-pkg-config"
]
synopsis: "Chemoinformatics software for consensus fingerprint queries"
description: """
Chemoinformatics software to do similarity searches using consensus
fingerprint queries.

For more details, see the README on github:

https://github.com/UnixJunkie/consent

Please cite the corresponding paper in case you use this software
and publish about your results:

@article{Berenger2017,
  title={Consensus queries in ligand-based virtual screening experiments},
  author={Berenger, Francois and Vu, Oanh and Meiler, Jens},
  journal={Journal of Cheminformatics},
  volume={9},
  number={1},
  pages={60},
  year={2017},
  publisher={BioMed Central},
  doi={10.1186/s13321-017-0248-5},
}
"""
#url {
#  src: "https://github.com/UnixJunkie/consent/archive/vXXX.tar.gz"
#  checksum: "md5=YYY"
#}