Bioinfomatics

SMILES ํ‘œ๊ธฐ๋ฒ•

ํƒฑ์ ค 2021. 2. 9. 09:18

SMILES (Simplified Molecular Inpute Line Entry System)

 

์กฐ์ง์ ์ธ ํ™”ํ•™๋ช…์„ ์‚ฌ์šฉํ•˜๋Š” ๋Œ€์‹ , ๊ฐ„๊ฒฐํ•œ ๋ฐฉ๋ฒ•์œผ๋กœ ๋ถ„์ž๋ฅผ ํ‘œํ˜„ํ•˜๋Š” ๋ฐฉ๋ฒ•. ์ƒˆ๋กœ์šด ์ข…๋ฅ˜์˜ ํ™”ํ•™ ๊ตฌ์กฐ๋ฅผ ๋น ๋ฅด๊ณ  ์‰ฝ๊ฒŒ ์ƒ์„ฑํ•  ์ˆ˜ ์žˆ๋‹ค.

 

๊ทœ์น™ 6๊ฐ€์ง€

  1. ๊ฐ ์›์ž๋Š” ํ‘œ์ค€ ์›์†Œ๊ธฐํ˜ธ๋กœ ๋‚˜ํƒ€๋‚ธ๋‹ค.
  2. ์ˆ˜์†Œ ์›์ž๋Š” ํ‘œ๊ธฐ๋ฅผ ์ƒ๋žตํ•œ๋‹ค.
  3. ์ด์›ƒ์— ์œ„์น˜ํ•œ ์›์ž๋Š” ์„œ๋กœ ๊ฒฐํ•ฉ๋˜์–ด ์žˆ๋‹ค.
  4. ์ด์ค‘๊ฒฐํ•ฉ์€ "="์œผ๋กœ, ์‚ผ์ค‘๊ฒฐํ•ฉ์€ "#"์œผ๋กœ ํ‘œ๊ธฐํ•œ๋‹ค.
  5. ๊ฒฐํ•ฉ ๊ฐ€์ง€๋Š” ๊ด„ํ˜ธ๋กœ ํ‘œ๊ธฐํ•œ๋‹ค.
  6. ๊ณ ๋ฆฌ ๊ตฌ์กฐ๋Š” ์„œ๋กœ ์—ฐ๊ฒฐ๋˜์–ด ์žˆ๋Š” ์›์ž์— ์ˆซ์ž๋กœ ํ‘œ์‹œํ•œ๋‹ค.

์ถœ์ฒ˜: en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system

 

Simplified molecular-input line-entry system - Wikipedia

From Wikipedia, the free encyclopedia Jump to navigation Jump to search ASCII line notation for the structure of chemical species SMILES generation algorithm for Ciprofloxacin: break cycles, then write as branches off a main backbone The simplified molecul

en.wikipedia.org

 

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