Python for Chemists

ยท ยท
ยท ACS In Focus แƒฌแƒ˜แƒ’แƒœแƒ˜ 1 ยท American Chemical Society
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แƒ”แƒšแƒฌแƒ˜แƒ’แƒœแƒ˜
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แƒ’แƒ•แƒ”แƒ แƒ“แƒ˜
แƒ›แƒ˜แƒกแƒแƒฆแƒ”แƒ‘แƒ˜
แƒ แƒ”แƒ˜แƒขแƒ˜แƒœแƒ’แƒ”แƒ‘แƒ˜ แƒ“แƒ แƒ›แƒ˜แƒ›แƒแƒฎแƒ˜แƒšแƒ•แƒ”แƒ‘แƒ˜ แƒ“แƒแƒฃแƒ“แƒแƒกแƒขแƒฃแƒ แƒ”แƒ‘แƒ”แƒšแƒ˜แƒ ย แƒจแƒ”แƒ˜แƒขแƒงแƒ•แƒ”แƒ— แƒ›แƒ”แƒขแƒ˜

แƒแƒ› แƒ”แƒšแƒฌแƒ˜แƒ’แƒœแƒ˜แƒก แƒจแƒ”แƒกแƒแƒฎแƒ”แƒ‘

Programming in Python empowers chemists to apply their domain knowledge to scales unreachable by manual effort. Learning Python is easy, but contextualizing chemical problems in Python is not always obvious.

Readers of this primer develop the skill to identify problems in their research for which code may automate operations and scale a large volume of data or calculation. In addition, the authors shorten the time from โ€œlearningโ€ to โ€œusingโ€ Python through meaningful problem sets in Chapter One.

แƒจแƒ”แƒคแƒแƒกแƒ”แƒ‘แƒ”แƒ‘แƒ˜ แƒ“แƒ แƒ›แƒ˜แƒ›แƒแƒฎแƒ˜แƒšแƒ•แƒ”แƒ‘แƒ˜

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แƒแƒ•แƒขแƒแƒ แƒ˜แƒก แƒจแƒ”แƒกแƒแƒฎแƒ”แƒ‘

Kiyoto Aramis Tanemura is a Ph.D. student working in the research group of Prof. Kenneth M. Merz in the Department of Chemistry, Michigan State University. At the interface of computational chemistry and artificial intelligence, his research aims to develop methodologies to predict spectral properties of small organic molecules for high throughput identification. He completed his B.A. at Kalamazoo College in Chemistry and Mathematics, with concentrations in Biological Chemistry and Molecular Biology as well as Biological Physics. He uses Python every day in all aspects of his research.ย 


Diego Sierra-Costa is a doctoral candidate at the Department of Chemistry at Michigan State University under the supervision of Prof. Kenneth M. Merz. His research in mathematical artificial intelligence and chemistry focuses on developing new representations of small molecules for the prediction and calculation of physicochemical properties. Diego received his B.Sc. in Physics from the National Autonomous University of Mexico where he focused on quantum optics and cold atoms. Photo credit: Delilah Pacheco

Kenneth M. Merz, Jr. is the Joseph Zichis Chair in Chemistry and a University Distinguished Professor at Michigan State University. He is also the Editor-in-Chief of the ACS Journal of Chemical Information and Modeling. His research interest lies in the development of theoretical and computational tools and their application to biological problems including structure and ligand-based drug design, mechanistic enzymology, and methodological verification and validation. He has received several honors including election as an ACS Fellow, the 2010 ACS Award for Computers in Chemical and Pharmaceutical Research, election as a fellow of the American Association for the Advancement of Science, and a John Simon Guggenheim Fellowship.

แƒจแƒ”แƒแƒคแƒแƒกแƒ”แƒ— แƒ”แƒก แƒ”แƒšแƒฌแƒ˜แƒ’แƒœแƒ˜

แƒ’แƒ•แƒ˜แƒ—แƒฎแƒแƒ แƒ˜แƒ— แƒ—แƒฅแƒ•แƒ”แƒœแƒ˜ แƒแƒ–แƒ แƒ˜.

แƒ˜แƒœแƒคแƒแƒ แƒ›แƒแƒชแƒ˜แƒ แƒฌแƒแƒ™แƒ˜แƒ—แƒฎแƒ•แƒแƒกแƒ—แƒแƒœ แƒ“แƒแƒ™แƒแƒ•แƒจแƒ˜แƒ แƒ”แƒ‘แƒ˜แƒ—

แƒกแƒ›แƒแƒ แƒขแƒคแƒแƒœแƒ”แƒ‘แƒ˜ แƒ“แƒ แƒขแƒแƒ‘แƒšแƒ”แƒขแƒ”แƒ‘แƒ˜
แƒ“แƒแƒแƒ˜แƒœแƒกแƒขแƒแƒšแƒ˜แƒ แƒ”แƒ— Google Play Books แƒแƒžแƒ˜ Android แƒ“แƒ iPad/iPhone แƒ›แƒแƒฌแƒงแƒแƒ‘แƒ˜แƒšแƒแƒ‘แƒ”แƒ‘แƒ˜แƒกแƒ—แƒ•แƒ˜แƒก. แƒ˜แƒก แƒแƒ•แƒขแƒแƒ›แƒแƒขแƒฃแƒ แƒแƒ“ แƒ’แƒแƒœแƒแƒฎแƒแƒ แƒชแƒ˜แƒ”แƒšแƒ”แƒ‘แƒก แƒกแƒ˜แƒœแƒฅแƒ แƒแƒœแƒ˜แƒ–แƒแƒชแƒ˜แƒแƒก แƒ—แƒฅแƒ•แƒ”แƒœแƒก แƒแƒœแƒ’แƒแƒ แƒ˜แƒจแƒ—แƒแƒœ แƒ“แƒ แƒกแƒแƒจแƒฃแƒแƒšแƒ”แƒ‘แƒแƒก แƒ›แƒแƒ’แƒชแƒ”แƒ›แƒ—, แƒฌแƒแƒ˜แƒ™แƒ˜แƒ—แƒฎแƒแƒ— แƒกแƒแƒกแƒฃแƒ แƒ•แƒ”แƒšแƒ˜ แƒ™แƒแƒœแƒขแƒ”แƒœแƒขแƒ˜ แƒœแƒ”แƒ‘แƒ˜แƒกแƒ›แƒ˜แƒ”แƒ  แƒแƒ“แƒ’แƒ˜แƒšแƒแƒก, แƒ แƒแƒ’แƒแƒ แƒช แƒแƒœแƒšแƒแƒ˜แƒœ, แƒ˜แƒกแƒ” แƒฎแƒแƒ–แƒ’แƒแƒ แƒ”แƒจแƒ” แƒ แƒ”แƒŸแƒ˜แƒ›แƒจแƒ˜.
แƒšแƒ”แƒžแƒขแƒแƒžแƒ”แƒ‘แƒ˜ แƒ“แƒ แƒ™แƒแƒ›แƒžแƒ˜แƒฃแƒขแƒ”แƒ แƒ”แƒ‘แƒ˜
Google Play-แƒจแƒ˜ แƒจแƒ”แƒซแƒ”แƒœแƒ˜แƒšแƒ˜ แƒแƒฃแƒ“แƒ˜แƒแƒฌแƒ˜แƒ’แƒœแƒ”แƒ‘แƒ˜แƒก แƒ›แƒแƒกแƒ›แƒ”แƒœแƒ แƒ—แƒฅแƒ•แƒ”แƒœแƒ˜ แƒ™แƒแƒ›แƒžแƒ˜แƒฃแƒขแƒ”แƒ แƒ˜แƒก แƒ•แƒ”แƒ‘-แƒ‘แƒ แƒแƒฃแƒ–แƒ”แƒ แƒ˜แƒก แƒ’แƒแƒ›แƒแƒงแƒ”แƒœแƒ”แƒ‘แƒ˜แƒ— แƒจแƒ”แƒ’แƒ˜แƒซแƒšแƒ˜แƒแƒ—.
แƒ”แƒšแƒฌแƒแƒ›แƒ™แƒ˜แƒ—แƒฎแƒ•แƒ”แƒšแƒ”แƒ‘แƒ˜ แƒ“แƒ แƒกแƒฎแƒ•แƒ แƒ›แƒแƒฌแƒงแƒแƒ‘แƒ˜แƒšแƒแƒ‘แƒ”แƒ‘แƒ˜
แƒ”แƒšแƒ”แƒฅแƒขแƒ แƒแƒœแƒฃแƒšแƒ˜ แƒ›แƒ”แƒšแƒœแƒ˜แƒก แƒ›แƒแƒฌแƒงแƒแƒ‘แƒ˜แƒšแƒแƒ‘แƒ”แƒ‘แƒ–แƒ” แƒฌแƒแƒกแƒแƒ™แƒ˜แƒ—แƒฎแƒแƒ“, แƒ แƒแƒ’แƒแƒ แƒ˜แƒชแƒแƒ Kobo eReaders, แƒ—แƒฅแƒ•แƒ”แƒœ แƒฃแƒœแƒ“แƒ แƒฉแƒแƒ›แƒแƒขแƒ•แƒ˜แƒ แƒ—แƒแƒ— แƒคแƒแƒ˜แƒšแƒ˜ แƒ“แƒ แƒ’แƒแƒ“แƒแƒ˜แƒขแƒแƒœแƒแƒ— แƒ˜แƒ’แƒ˜ แƒ—แƒฅแƒ•แƒ”แƒœแƒก แƒ›แƒแƒฌแƒงแƒแƒ‘แƒ˜แƒšแƒแƒ‘แƒแƒจแƒ˜. แƒ“แƒแƒฎแƒ›แƒแƒ แƒ”แƒ‘แƒ˜แƒก แƒชแƒ”แƒœแƒขแƒ แƒ˜แƒก แƒ“แƒ”แƒขแƒแƒšแƒฃแƒ แƒ˜ แƒ˜แƒœแƒกแƒขแƒ แƒฃแƒฅแƒชแƒ˜แƒ”แƒ‘แƒ˜แƒก แƒ›แƒ˜แƒฎแƒ”แƒ“แƒ•แƒ˜แƒ— แƒ’แƒแƒ“แƒแƒ˜แƒขแƒแƒœแƒ”แƒ— แƒคแƒแƒ˜แƒšแƒ”แƒ‘แƒ˜ แƒ›แƒฎแƒแƒ แƒ“แƒแƒญแƒ”แƒ แƒ˜แƒš แƒ”แƒšแƒฌแƒแƒ›แƒ™แƒ˜แƒ—แƒฎแƒ•แƒ”แƒšแƒ”แƒ‘แƒ–แƒ”.

แƒกแƒ”แƒ แƒ˜แƒ˜แƒก แƒ’แƒแƒ’แƒ แƒซแƒ”แƒšแƒ”แƒ‘แƒ

แƒ›แƒกแƒ’แƒแƒ•แƒกแƒ˜ แƒ”แƒšแƒฌแƒ˜แƒ’แƒœแƒ”แƒ‘แƒ˜

แƒ›แƒกแƒ’แƒแƒ•แƒกแƒ˜ แƒกแƒ”แƒ แƒ˜แƒ”แƒ‘แƒ˜