PubChemPy
chemispy
| PubChemPy | chemispy | |
|---|---|---|
| 1 | 4 | |
| 361 | 28 | |
| - | - | |
| 0.0 | 0.0 | |
| about 1 month ago | 5 months ago | |
| Python | Python | |
| MIT License | Mozilla Public License 2.0 |
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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
chemispy
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👀 Chem.py has started development 🎉 A python library for doing chemistry simulations!! It's open-source too!!!!
Pip install inctructions in readme: (Click here for readme)[https://github.com/TechPenguineer/chem.py/blob/main/README.md]
- 👀 Chem.py has started development 🎉 A python library for doing chemistry simulations!! It's open-source too!!!! View it here to get the latest updates:
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Chem.py
Click here
What are some alternatives?
semanticchemistry - Chemical Information Ontology
lammps - Public development project of the LAMMPS MD software package
asciiMol - Curses based ASCII molecule viewer for terminals.
chanim - Animation engine for explanatory chemistry videos
awesome-cheminformatics - A curated list of Cheminformatics libraries and software.
opem - OPEM (Open Source PEM Fuel Cell Simulation Tool)
datamol - Molecular Processing Made Easy.
octadist - A tool for calculating distortion parameters in coordination complexes.
thermo - Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
PorousMediaLab - PorousMediaLab - toolbox for batch and 1D reactive transport modelling
chemiscripts - translate ASCII chemical formulas into Unicode
chemics - A Python package for chemical engineering