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RDKit Tutorial

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Resource
Language
๐Ÿ‡บ๐Ÿ‡ธ
๐Ÿ‡ฐ๐Ÿ‡ท
Latest checked date
2022/11/04
Status
Updating
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Introduction

Cheminformatics ์—ฐ๊ตฌ์—์„œ ๊ฐ€์žฅ ์ž์ฃผ ์‚ฌ์šฉ๋˜๋Š” Software์ธ RDKit์— ๋Œ€ํ•œ ์„ค๋ช…๊ณผ ํŠœํ† ๋ฆฌ์–ผ ๋งํฌ๋ฅผ ๋‹ด๊ณ  ์žˆ์Šต๋‹ˆ๋‹ค.
ํ•œ๊ธ€ ํŠœํ† ๋ฆฌ์–ผ์€ ์ œ๊ฐ€ ์ž‘์„ฑํ•˜์˜€๊ณ , ์ด๋”ฐ๊ธˆ์”ฉ ์ƒˆ๋กœ์šด ๊ฒƒ์„ ๋ฐฐ์šธ ๋•Œ๋งˆ๋‹ค ์—…๋ฐ์ดํŠธํ•˜๊ณ  ์žˆ์Šต๋‹ˆ๋‹ค.

RDKit

RDKit
https://www.rdkit.org/
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Open-source Software
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Cheminformatics ์—ฐ๊ตฌ๋ฅผ ํ•  ๋•Œ ๊ฐ€์žฅ ๋งŽ์ด ์‚ฌ์šฉํ•˜๋Š” ์†Œํ”„ํŠธ์›จ์–ด
โ€ข
Source code ์ค‘ ์ƒ๋‹น ๋ถ€๋ถ„์ด C++๋กœ ์งœ์ ธ์žˆ์–ด source code๋ฅผ ๋ณด๊ณ  ์‚ฌ์šฉํ•˜๊ธฐ๋Š” ์–ด๋ ต๋‹ค.

RDKit tutorials

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Official tutorial
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Extensive tutorial in English ย (by PatWalters)
practical_cheminformatics_tutorials
PatWalters
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Tutorial written in Korean ย (by Jeonghyeon Gu)
RDKit_tutorial
gujh14