Opam Package molenc.11.4.0

Package info

opam-namemolenc
opam-version11.4.0
synopsisMolecular 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 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. 1. 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
authors
  • Francois Berenger
homepagehttps://github.com/UnixJunkie/molenc
licenseBSD-3
readme-fileREADME.md
deps (14)
revdeps (1)
metas (1)
libraries (1)

Package modules

Package sources

molenc

Package files

lib/molenc/utls.ml
lib/molenc/scale.ml
lib/molenc/piEltHA.ml
lib/molenc/opam
lib/molenc/norm.ml
lib/molenc/node.ml
lib/molenc/myList.ml
lib/molenc/molenc__WMH.cmx
lib/molenc/molenc__WMH.cmt
lib/molenc/molenc__WMH.cmi
lib/molenc/molenc__Utls.cmx
lib/molenc/molenc__Utls.cmt
lib/molenc/molenc__Utls.cmi
lib/molenc/molenc__Scale.cmx
lib/molenc/molenc__Scale.cmt
lib/molenc/molenc__Scale.cmi
lib/molenc/molenc__PiEltHA.cmx
lib/molenc/molenc__PiEltHA.cmt
lib/molenc/molenc__PiEltHA.cmi
lib/molenc/molenc__Norm.cmx
lib/molenc/molenc__Norm.cmt
lib/molenc/molenc__Norm.cmi
lib/molenc/molenc__Node.cmx
lib/molenc/molenc__Node.cmt
lib/molenc/molenc__Node.cmi
lib/molenc/molenc__MyList.cmx
lib/molenc/molenc__MyList.cmt
lib/molenc/molenc__MyList.cmi
lib/molenc/molenc__Mini_mol.cmx
lib/molenc/molenc__Mini_mol.cmt
lib/molenc/molenc__Mini_mol.cmi
lib/molenc/molenc__MSE_mol.cmx
lib/molenc/molenc__MSE_mol.cmt
lib/molenc/molenc__MSE_mol.cmi
lib/molenc/molenc__FpMol.cmx
lib/molenc/molenc__FpMol.cmt
lib/molenc/molenc__FpMol.cmi
lib/molenc/molenc__Fingerprint.cmx
lib/molenc/molenc__Fingerprint.cmt
lib/molenc/molenc__Fingerprint.cmi
lib/molenc/molenc__Bloom.cmx
lib/molenc/molenc__Bloom.cmt
lib/molenc/molenc__Bloom.cmi
lib/molenc/molenc__Atom_pair.cmx
lib/molenc/molenc__Atom_pair.cmt
lib/molenc/molenc__Atom_pair.cmi
lib/molenc/molenc__Atom_env.cmx
lib/molenc/molenc__Atom_env.cmt
lib/molenc/molenc__Atom_env.cmi
lib/molenc/molenc__Ap_types.cmx
lib/molenc/molenc__Ap_types.cmt
lib/molenc/molenc__Ap_types.cmi
lib/molenc/molenc.ml
lib/molenc/molenc.cmxs
lib/molenc/molenc.cmxa
lib/molenc/molenc.cmx
lib/molenc/molenc.cmt
lib/molenc/molenc.cmi
lib/molenc/molenc.cma
lib/molenc/molenc.a
lib/molenc/mini_mol.ml
lib/molenc/fpMol.ml
lib/molenc/fingerprint.ml
lib/molenc/dune-package
lib/molenc/bloom.ml
lib/molenc/atom_pair.ml
lib/molenc/atom_env.ml
lib/molenc/ap_types.ml
lib/molenc/WMH.ml
lib/molenc/MSE_mol.ml
lib/molenc/META
lib/molenc
doc/molenc/README.md
doc/molenc/LICENSE
doc/molenc
bin/molenc_uniq
bin/molenc_type_atoms.py
bin/molenc_smi2png.py
bin/molenc_scan.py
bin/molenc_rank
bin/molenc_pubchem_decoder
bin/molenc_prune
bin/molenc_mst
bin/molenc_merge
bin/molenc_lizard.py
bin/molenc_lean
bin/molenc_get
bin/molenc_filter
bin/molenc_e
bin/molenc_dense
bin/molenc_d
bin/molenc_common.py
bin/molenc_cluster
bin/molenc_ap
bin/molenc.sh