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 are supported.
36In the future, atom pair fingerprints might be added.
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
44Carhart, R. E., Smith, D. H., & Venkataraghavan, R. (1985).
45Atom pairs as molecular features in structure-activity studies:
46definition and applications.
47Journal of Chemical Information and Computer Sciences, 25(2), 64-73.
48
49Kearsley, S. K., Sallamack, S., Fluder, E. M., Andose, J. D., Mosley, R. T., &
50Sheridan, R. P. (1996).
51Chemical similarity using physiochemical property descriptors.
52Journal of Chemical Information and Computer Sciences, 36(1), 118-127.
53
54Faulon, J. L., Visco, D. P., & Pophale, R. S. (2003).
55The signature molecular descriptor.
561. Using extended valence sequences in QSAR and QSPR studies.
57Journal of chemical information and computer sciences, 43(3), 707-720.
58
59OpenSMILES specification. Craig A. James et. al. v1.0 2016-05-15.
60http://opensmiles.org/opensmiles.html
61"""
62url {
63 src: "https://github.com/UnixJunkie/molenc/archive/v7.0.1.tar.gz"
64 checksum: [
65 "sha256=ffe0aa2ca956f007100baea791e5fffd59ed070319cddb805a600ca14887e535"
66 "md5=074ac5881999e8b547660d651b26b122"
67 ]
68}