thermo
PubChemPy
| thermo | PubChemPy | |
|---|---|---|
| 2 | 1 | |
| 590 | 357 | |
| - | - | |
| 9.2 | 0.0 | |
| 6 months ago | 23 days ago | |
| Python | Python | |
| MIT License | MIT License |
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thermo
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AbaCalc - Calculator for engineers, students & technicians
I’m doing similar things using an api with some Python tools in the background to do the heavy lifting with units and thermo/chemical calcs using the Caleb Bell’s libraries for thermo and fluids
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What are your favorite Python libraries?
fluids: Fluid dynamics ht: Heat Transfer chemicals: Chemical Data thermo: Phase Equilibrium (hasn't had a release in a while, but fairly complete)
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?
CoolProp - Thermophysical properties for the masses
semanticchemistry - Chemical Information Ontology
aizynthfinder - A tool for retrosynthetic planning
chemispy - A library for using chemistry in your applications
libRL - A Python library for characterizing Microwave Absorption
asciiMol - Curses based ASCII molecule viewer for terminals.
ScaffoldGraph - ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold networks and scaffold trees.
awesome-cheminformatics - A curated list of Cheminformatics libraries and software.
Machine-Learning-for-Asset-Managers - Implementation of code snippets, exercises and application to live data from Machine Learning for Asset Managers (Elements in Quantitative Finance) written by Prof. Marcos López de Prado.
datamol - Molecular Processing Made Easy.
chemiscripts - translate ASCII chemical formulas into Unicode