fingerprints in CHEMINF?
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Egon Willighagen
Aug 21, 2019, 11:17:25 AM8/21/19
to semantic...@googlegroups.com
Hi all,
it seems we do not have the cheminformatics concept of "fingerprint" in CHEMINF.
I can make patch to add it, under descriptor, but do not want to do
that before some discussion. Any thoughts on adding the 'fingerprint'
concept? Two subclasses would be a fingerprint for molecular entities
and for chemical substances (the latter to be used for nanomaterials,
which is where my interest comes from: the NanoSolveIT project will
develop a fingerprint for nanomaterials).
Looking forward to hearing from you,
Egon
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E.L. Willighagen
Department of Bioinformatics - BiGCaT
Maastricht University (http://www.bigcat.unimaas.nl/)
Homepage: http://egonw.github.com/
Blog: http://chem-bla-ics.blogspot.com/
PubList: https://www.zotero.org/egonw
ORCID: 0000-0001-7542-0286
ImpactStory: https://impactstory.org/u/egonwillighagen
it seems we do not have the cheminformatics concept of "fingerprint" in CHEMINF.
I can make patch to add it, under descriptor, but do not want to do
that before some discussion. Any thoughts on adding the 'fingerprint'
concept? Two subclasses would be a fingerprint for molecular entities
and for chemical substances (the latter to be used for nanomaterials,
which is where my interest comes from: the NanoSolveIT project will
develop a fingerprint for nanomaterials).
Looking forward to hearing from you,
Egon
--
Hi, do you like citation networks? Already 51% of all citations are
available available for innovative new uses. Join me in asking the
American Chemical Society to join the Initiative for Open Citations
too. SpringerNature, the RSC and many others already did.
-----
E.L. Willighagen
Department of Bioinformatics - BiGCaT
Maastricht University (http://www.bigcat.unimaas.nl/)
Homepage: http://egonw.github.com/
Blog: http://chem-bla-ics.blogspot.com/
PubList: https://www.zotero.org/egonw
ORCID: 0000-0001-7542-0286
ImpactStory: https://impactstory.org/u/egonwillighagen
Michel Dumontier
Aug 25, 2019, 8:33:40 AM8/25/19
to Egon Willighagen, semantic...@googlegroups.com
Hi Egon,
Sure, so under molecular entity descriptor and chemical substance descriptor?
Can you provide a first definition for your two classes?
m.
Michel Dumontier
Distinguished Professor of Data Science
Distinguished Professor of Data Science
Maastricht University
http://dumontierlab.com
http://dumontierlab.com
Alexander Garcia Castro
Aug 25, 2019, 4:00:07 PM8/25/19
to semantic...@googlegroups.com, Egon Willighagen
how about
InChI codes and SMILE strings? are these two concepts part of the model? what is a fingerprint in this context and where would it come from? a central authority provieding also an identifier?
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