this repo has no description
anil.recoil.org
1opam-version: "2.0"
2authors: "Francois Berenger"
3maintainer: "unixjunkie@sdf.org"
4homepage: "https://github.com/UnixJunkie/molenc"
5bug-reports: "https://github.com/UnixJunkie/molenc/issues"
6dev-repo: "git+https://github.com/UnixJunkie/molenc.git"
7license: "BSD-3-Clause"
8build: ["dune" "build" "-p" name "-j" jobs]
9install: [
10 ["cp" "bin/molenc_type_atoms.py" "%{bin}%/molenc_type_atoms.py"]
11 # ["cp" "bin/molenc_ph4_type_atoms.py" "%{bin}%/molenc_ph4_type_atoms.py"]
12 ["cp" "bin/molenc_common.py" "%{bin}%/molenc_common.py"]
13 ["cp" "bin/molenc.sh" "%{bin}%/molenc.sh"]
14]
15depends: [
16 "dune" {< "3.0"}
17 "batteries"
18 "dolog" {< "4.0.0"}
19 "minicli"
20 "conf-rdkit"
21 "conf-python-3"
22 "ocaml" {>= "4.04.0" & < "5.0"}
23]
24synopsis: "Molecular encoder/featurizer using rdkit and OCaml"
25description: """Chemical fingerprints are lossy encodings of molecules.
26molenc allows to encode molecules using unfolded-counted fingerprints
27(i.e. a potentially very long but sparse vector of positive integers).
28
29Currently, Faulon fingerprints are supported.
30In the future, atom pair fingerprints might be added.
31Currently, atom types are the quadruplet
32(#pi-electrons, element symbol, #HA neighbors, formal charge).
33In the future, pharmacophore features might be supported (a more abstract/fuzzy
34atom typing scheme).
35
36Bibliography:
37
38Carhart, 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.
39
40Kearsley, 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.
41
42Faulon, 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.
43
44OpenSMILES specification. Craig A. James et. al. v1.0 2016-05-15. http://opensmiles.org/opensmiles.html
45"""
46url {
47 src: "https://github.com/UnixJunkie/molenc/archive/v1.1.0.tar.gz"
48 checksum: [
49 "sha256=85249d460ca5dcbb880d5f8ec72ef2bb51cfed495b96d3b3bdc480ee6c4fd4c6"
50 "md5=c160c9701efb40ad46ce0dad6cc31fc5"
51 ]
52}