radium-formula-parser
awesome-cheminformatics
| radium-formula-parser | awesome-cheminformatics | |
|---|---|---|
| - | 2 | |
| - | 641 | |
| - | - | |
| - | 1.3 | |
| - | about 2 months ago | |
| BSD 3-clause "New" or "Revised" License | - |
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radium-formula-parser
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Tracking mentions began in Dec 2020.
awesome-cheminformatics
- Schrödinger license anyone ?
-
Global-Chem: A Free Dictionary from Common Chemical Names to Molecules
TIL about #cheminformatics and Linked Data (Semantic Web):
Cheminformatics: https://en.wikipedia.org/wiki/Cheminformatics
https://github.com/topics/cheminformatics :
- https://github.com/hsiaoyi0504/awesome-cheminformatics #Databases #See_also
- https://github.com/mcs07/PubChemPy :
> PubChemPy provides a way to interact with PubChem in Python. It allows chemical searches by name, substructure and similarity, chemical standardization, conversion between chemical file formats, depiction and retrieval of chemical properties.
http://chemicalsemantics.com/introduction-to-the-chemical-se... ... /? chemicalsemantics github ... https://github.com/semanticchemistry/semanticchemistry #See_also :
> The Chemical Information Ontology (CHEMINF) aims to establish a standard in representing chemical information. In particular, it aims to produce an ontology to represent chemical structure and to richly describe chemical properties, whether intrinsic or computed.
Looks like they developed the CHEMINF OWL ontology in Protege 4 (which is Open Source). /ontology/cheminf-core.owl: https://github.com/semanticchemistry/semanticchemistry/blob/...
- Does it -- the {sql/xml/json/graphql, RDFS Vocabulary, OWL Ontology} schema - have more (C)Classes and (P)Properties than other schema for modeling this domain?
- What namespaced strings and URIs does it specify for linking entities internally and externally?
LOV Linked Open Vocabularies maintains a database of many RDFS vocabularies and OWL ontologies (which are represented in RDF) https://lov.linkeddata.es/dataset/lov/terms?q=chemical
- "The Linking Open Data Cloud" (2007-) https://lod-cloud.net/
/? "cheminf" https://scholar.google.com/scholar?hl=en&as_sdt=0,43&qsp=1&q...
/? "cheminf" ontology
What are some alternatives?
hall-symbols - Haskell Hall Symbols Library
Awesome-Bioinformatics - A curated list of awesome Bioinformatics libraries and software.
seitz-symbol - Read and Display Seitz Symbol
PubChemPy - Python wrapper for the PubChem PUG REST API.
matrix-as-xyz - Haskell Jones-Faithful notation Library
global-chem - A Knowledge Graph of Common Chemical Names to their Molecular Definition
awesome-drug-pair-scoring - Readings for "A Unified View of Relational Deep Learning for Drug Pair Scoring." (IJCAI 2022)
awesome-python-chemistry - A curated list of Python packages related to chemistry