PubChemPy
chemiscripts
| PubChemPy | chemiscripts | |
|---|---|---|
| 1 | 4 | |
| 361 | 68 | |
| - | - | |
| 0.0 | 4.9 | |
| about 1 month ago | about 2 months ago | |
| Python | Python | |
| MIT License | MIT License |
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PubChemPy
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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
chemiscripts
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-ite used as a suffix for both a demonym and mineral
I found this website that did the work for me. Not perfect though, as Reddit still confused the superscript numbers and I had to use the caret (^).
- Me write pretty one day- Turn chemical formulas into unicode so you can look good when posting online
- Show HN: Chemiscripts: translate ASCII chemical formulas into Unicode
What are some alternatives?
semanticchemistry - Chemical Information Ontology
thermo - Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
chemispy - A library for using chemistry in your applications
chemicalx - A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)
asciiMol - Curses based ASCII molecule viewer for terminals.
awesome-cheminformatics - A curated list of Cheminformatics libraries and software.
opem - OPEM (Open Source PEM Fuel Cell Simulation Tool)
datamol - Molecular Processing Made Easy.
rxnmapper - RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chemistry grammar from unsupervised learning of chemical reactions" (https://advances.sciencemag.org/content/7/15/eabe4166).
chemprop - Message Passing Neural Networks for Molecule Property Prediction