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1. (WO2017034280) METHOD OF CLASSIFYING COMPOUNDS BY USING MOLECULAR STRUCTURE OF COMPOUNDS
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Pub. No.: WO/2017/034280 International Application No.: PCT/KR2016/009273
Publication Date: 02.03.2017 International Filing Date: 23.08.2016
IPC:
G06F 19/00 (2011.01)
[IPC code unknown for G06F 19]
Applicants:
고려대학교산학협력단 KOREA UNIVERSITY RESEARCH AND BUSINESS FOUNDATION [KR/KR]; 서울시 성북구 안암로 145 고려대학교 Korea Univ. 145, Anam-ro Seongbuk-gu Seoul 02841, KR
Inventors:
강정원 KANG, Jeong Won; KR
강성신 KANG, Sung Shin; KR
Agent:
이처영 LEE, Cheo Young; KR
장제환 CHANG, Je Hwan; KR
Priority Data:
10-2015-012096427.08.2015KR
Title (EN) METHOD OF CLASSIFYING COMPOUNDS BY USING MOLECULAR STRUCTURE OF COMPOUNDS
(FR) PROCÉDÉ DE CLASSIFICATION DE COMPOSÉS AU MOYEN DE LA STRUCTURE MOLÉCULAIRE DE COMPOSÉS
(KO) 화합물의 분자구조를 이용한 화합물의 분류 방법
Abstract:
(EN) A method of classifying compounds according to the present invention comprises the steps of: (a) inputting an InChI (International Chemical Identifier) of a compound; (b) using the identifier to sort layers and confirming whether the compound is an organic compound or an inorganic compound; (c) not classifying the compound when the compound is an inorganic compound, and confirming the structural atomic components and determining an atomic class when the compound is an organic compound; (d) confirming functional groups and determining a main class; (e) confirming the structure and determining a sub class; and (f) and generating a classifying character string including the atomic class, the main class, and the sub class, wherein by using the InChIs from among compound identifiers for organic compounds and confirming the functional groups the structures, organic compounds are accurately classified in a short amount of time in a database, and predicting the physical properties of compounds is easy.
(FR) La présente invention concerne un procédé de classification de composés dont les étapes consistent : (a) à entrer un InChI (identificateur chimique international) d’un composé ; (b) à utiliser l’identificateur pour trier des couches et à confirmer si le composé est un composé organique ou un composé inorganique ; (c) à ne pas classifier le composé lorsque le composé est un composé inorganique, et à confirmer les composantes atomiques structurelles et à déterminer une classe atomique lorsque le composé est un composé organique ; (d) à confirmer des groupes fonctionnels et à déterminer une classe principale ; (e) à confirmer la structure et à déterminer une sous-classe ; et (f) à générer une chaîne de caractères de classification incluant la classe atomique, la classe principale, et la sous-classe, l’utilisation de l’InChI parmi les identificateurs de composés pour les composés organiques et la confirmation des groupes fonctionnels des structures permettant de classifier avec précision des composés organiques en peu de temps dans une base de données, et facilitant la prédiction des propriétés physiques de composés.
(KO) 본 발명에 의한 화합물의 분류방법은 (a) 화합물의 InChI(International Chemical Identifier) 식별자를 입력하는 단계, (b) 상기 식별자를 이용하여 레이어(layer)를 분류하여 유기화합물 또는 무기화합물인지 확인하는 단계, (c) 무기화합물인 경우에는 분류를 수행하지 않고, 유기화합물인 경우에는 구성 원자 성분을 확인하여 원자 클래스(atomic class)를 결정하는 단계, (d) 작용기를 확인하여 메인 클래스(main class)를 결정하는 단계, (e) 구조를 확인하여 서브 클래스(sub class)를 결정하는 단계및(f) 원자 클래스, 메인 클래스 및 서브 클래스를 포함하는 분류 문자열을 생성하는 단계를 포함하며, 유기화합물에 대해서 화합물 식별자중 InChI를 이용하여 작용기와 구조를 확인함으로써 유기화합물을 데이터베이스 내에서 짧은 시간 내에 정확하게 분류하며, 화합물의 물성 예측이 용이하다.
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Designated States: AE, AG, AL, AM, AO, AT, AU, AZ, BA, BB, BG, BH, BN, BR, BW, BY, BZ, CA, CH, CL, CN, CO, CR, CU, CZ, DE, DK, DM, DO, DZ, EC, EE, EG, ES, FI, GB, GD, GE, GH, GM, GT, HN, HR, HU, ID, IL, IN, IR, IS, JP, KE, KG, KN, KP, KZ, LA, LC, LK, LR, LS, LU, LY, MA, MD, ME, MG, MK, MN, MW, MX, MY, MZ, NA, NG, NI, NO, NZ, OM, PA, PE, PG, PH, PL, PT, QA, RO, RS, RU, RW, SA, SC, SD, SE, SG, SK, SL, SM, ST, SV, SY, TH, TJ, TM, TN, TR, TT, TZ, UA, UG, US, UZ, VC, VN, ZA, ZM, ZW
African Regional Intellectual Property Organization (ARIPO) (BW, GH, GM, KE, LR, LS, MW, MZ, NA, RW, SD, SL, ST, SZ, TZ, UG, ZM, ZW)
Eurasian Patent Office (AM, AZ, BY, KG, KZ, RU, TJ, TM)
European Patent Office (EPO) (AL, AT, BE, BG, CH, CY, CZ, DE, DK, EE, ES, FI, FR, GB, GR, HR, HU, IE, IS, IT, LT, LU, LV, MC, MK, MT, NL, NO, PL, PT, RO, RS, SE, SI, SK, SM, TR)
African Intellectual Property Organization (BF, BJ, CF, CG, CI, CM, GA, GN, GQ, GW, KM, ML, MR, NE, SN, TD, TG)
Publication Language: Korean (KO)
Filing Language: Korean (KO)