chemispy
PubChemPy
| chemispy | PubChemPy | |
|---|---|---|
| 4 | 1 | |
| 28 | 357 | |
| - | - | |
| 0.0 | 0.0 | |
| 5 months ago | 20 days ago | |
| Python | Python | |
| Mozilla Public License 2.0 | MIT License |
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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
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
What are some alternatives?
lammps - Public development project of the LAMMPS MD software package
semanticchemistry - Chemical Information Ontology
chanim - Animation engine for explanatory chemistry videos
asciiMol - Curses based ASCII molecule viewer for terminals.
opem - OPEM (Open Source PEM Fuel Cell Simulation Tool)
awesome-cheminformatics - A curated list of Cheminformatics libraries and software.
octadist - A tool for calculating distortion parameters in coordination complexes.
datamol - Molecular Processing Made Easy.
PorousMediaLab - PorousMediaLab - toolbox for batch and 1D reactive transport modelling
thermo - Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
chemics - A Python package for chemical engineering
chemiscripts - translate ASCII chemical formulas into Unicode