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_ph4_type_atoms.py" "%{bin}%/molenc_ph4_type_atoms.py"]
11 ["cp" "bin/molenc_common.py" "%{bin}%/molenc_common.py"]
12 ["cp" "bin/molenc_type_atoms.py" "%{bin}%/molenc_type_atoms.py"]
13 ["cp" "bin/molenc_scan.py" "%{bin}%/molenc_scan.py"]
14 ["cp" "bin/molenc.sh" "%{bin}%/molenc.sh"]
15 ["cp" "bin/molenc_scan.sh" "%{bin}%/molenc_scan.sh"]
16]
17depends: [
18 "batteries"
19 "bst" {>= "2.0.0"}
20 "conf-python-3"
21 "conf-rdkit"
22 "cpm" {>= "9.0.0"}
23 "dokeysto"
24 "dolog" {>= "4.0.0" & < "5.0.0"}
25 "dune" {>= "1.11"}
26 "minicli" {>= "5.0.0"}
27 "ocaml" {< "5.0"}
28 "parany" {>= "9.0.0" & < "11.0.0"}
29]
30synopsis: "Molecular encoder/featurizer using rdkit and OCaml"
31description: """Chemical fingerprints are lossy encodings of molecules.
32molenc allows to encode molecules using unfolded-counted fingerprints
33(i.e. a potentially very long but sparse vector of positive integers).
34
35Currently, Faulon fingerprints and atom pairs are supported.
36
37Currently, atom types are the quadruplet
38(#pi-electrons, element symbol, #HA neighbors, formal charge).
39In the future, pharmacophore features might be supported (a more abstract/fuzzy
40atom typing scheme).
41
42Bibliography:
43=============
44
45Faulon, J. L., Visco, D. P., & Pophale, R. S. (2003).
46The signature molecular descriptor.
471. Using extended valence sequences in QSAR and QSPR studies.
48Journal of chemical information and computer sciences, 43(3), 707-720.
49
50Carhart, R. E., Smith, D. H., & Venkataraghavan, R. (1985).
51Atom pairs as molecular features in structure-activity studies:
52definition and applications.
53Journal of Chemical Information and Computer Sciences, 25(2), 64-73.
54
55Kearsley, S. K., Sallamack, S., Fluder, E. M., Andose, J. D., Mosley, R. T., &
56Sheridan, R. P. (1996).
57Chemical similarity using physiochemical property descriptors.
58Journal of Chemical Information and Computer Sciences, 36(1), 118-127.
59
60OpenSMILES specification. Craig A. James et. al. v1.0 2016-05-15.
61http://opensmiles.org/opensmiles.html
62"""
63url {
64 src: "https://github.com/UnixJunkie/molenc/archive/v8.0.2.tar.gz"
65 checksum: [
66 "sha256=eebc4041d58d7b0095597764576b88fc2573e151d52dfef51ed6a4938ce39945"
67 "md5=62e5c7ffff4227ab46c9e0134037f019"
68 ]
69}