package molenc
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md5=8ea03f3c39b542811828a5705e82c9a6
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 and atom pairs are supported.
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:
Faulon, J. L., Visco, D. P., & Pophale, R. S. (2003). The signature molecular descriptor.
- Using extended valence sequences in QSAR and QSPR studies. Journal of chemical information and computer sciences, 43(3), 707-720.
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.
OpenSMILES specification. Craig A. James et. al. v1.0 2016-05-15. http://opensmiles.org/opensmiles.html
Published: 13 Feb 2023
Dependencies (16)
-
pyml
>= "20211015"
- vector3
-
parany
>= "12.1.1"
- ocamlgraph
-
ocaml
>= "5.0"
-
minicli
>= "5.0.0"
- line_oriented
-
dune
>= "1.11"
-
dolog
>= "5.0.0"
- dokeysto
-
cpm
>= "9.0.0"
- conf-rdkit
- conf-python-3
- conf-graphviz
-
bst
>= "2.0.0"
-
batteries
>= "3.5.0"
Dev Dependencies
Used by (5)
-
hts_shrink
>= "3.0.1"
-
linwrap
>= "9.0.3"
-
oranger
>= "3.0.1"
- rankers
- svmwrap