Skip to content
Branch: master
Find file Copy path
Find file Copy path
Fetching contributors…
Cannot retrieve contributors at this time
53 lines (46 sloc) 2.28 KB
opam-version: "2.0"
authors: "Francois Berenger"
maintainer: ""
homepage: ""
bug-reports: ""
dev-repo: "git+"
license: "BSD-3-Clause"
build: ["dune" "build" "-p" name "-j" jobs]
install: [
# ["cp" "bin/" "%{bin}%/"]
["cp" "bin/" "%{bin}%/"]
["cp" "bin/" "%{bin}%/"]
["cp" "bin/" "%{bin}%/"]
["cp" "bin/" "%{bin}%/"]
["cp" "bin/" "%{bin}%/"]
depends: [
"dolog" {< "4.0.0"}
"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).
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.
url {
src: ""
checksum: "md5=54ab92f2ce0572c195cde171994dae19"
You can’t perform that action at this time.