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opam-version: "2.0"
authors: "Francois Berenger"
maintainer: "unixjunkie@sdf.org"
homepage: "https://github.com/UnixJunkie/molenc"
bug-reports: "https://github.com/UnixJunkie/molenc/issues"
dev-repo: "git+https://github.com/UnixJunkie/molenc.git"
license: "BSD-3-Clause"
build: ["dune" "build" "-p" name "-j" jobs]
install: [
# ["cp" "bin/molenc_ph4_type_atoms.py" "%{bin}%/molenc_ph4_type_atoms.py"]
["cp" "bin/molenc_common.py" "%{bin}%/molenc_common.py"]
["cp" "bin/molenc_type_atoms.py" "%{bin}%/molenc_type_atoms.py"]
["cp" "bin/molenc_scan.py" "%{bin}%/molenc_scan.py"]
["cp" "bin/molenc.sh" "%{bin}%/molenc.sh"]
["cp" "bin/molenc_scan.sh" "%{bin}%/molenc_scan.sh"]
]
depends: [
"bst"
"dune"
"batteries"
"dolog" {< "4.0.0"}
"minicli"
"conf-rdkit"
"conf-python-3"
"ocaml" {>= "4.04.0"}
]
synopsis: "Molecular encoder/featurizer using rdkit and OCaml"
description: """Chemical fingerprints are lossy encodings of molecules.
molenc allows to encode molecules using unfolded-counted fingerprints
(i.e. a potentially very long but sparse vector of positive integers).
Currently, Faulon fingerprints are supported.
In the future, atom pair fingerprints might be added.
Currently, atom types are the quadruplet
(#pi-electrons, element symbol, #HA neighbors, formal charge).
In the future, pharmacophore features might be supported (a more abstract/fuzzy
atom typing scheme).
Bibliography:
Carhart, R. E., Smith, D. H., & Venkataraghavan, R. (1985). Atom pairs as molecular features in structure-activity studies: definition and applications. Journal of Chemical Information and Computer Sciences, 25(2), 64-73.
Kearsley, S. K., Sallamack, S., Fluder, E. M., Andose, J. D., Mosley, R. T., & Sheridan, R. P. (1996). Chemical similarity using physiochemical property descriptors. Journal of Chemical Information and Computer Sciences, 36(1), 118-127.
Faulon, J. L., Visco, D. P., & Pophale, R. S. (2003). The signature molecular descriptor. 1. Using extended valence sequences in QSAR and QSPR studies. Journal of chemical information and computer sciences, 43(3), 707-720.
OpenSMILES specification. Craig A. James et. al. v1.0 2016-05-15. http://opensmiles.org/opensmiles.html
"""
url {
src: "https://github.com/UnixJunkie/molenc/archive/v2.0.0.tar.gz"
checksum: "md5=54ab92f2ce0572c195cde171994dae19"
}
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