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computational-chemistryresearch

drugbank-database-access

Parse and query DrugBank local XML database for drug information, interactions, targets, and chemical properties. Search drugs by ID/name/CAS, extract drug-drug interactions with severity, map targets/enzymes/transporters, compute molecular similarity from SMILES. Primary access via local XML (downloaded); REST API available but rate-limited (3,000/month dev tier). For live bioactivity queries use chembl-database-bioactivity; for compound property lookups use pubchem-compound-search.

jaechang-hits
maintainer
jaechang-hits
Обновлено 2/18/2026
Звёзды
93
Форки
12
quick start

Installation and usage

Parse and query DrugBank local XML database for drug information, interactions, targets, and chemical properties. Search drugs by ID/name/CAS, extract drug-drug interactions with severity, map targets/enzymes/transporters, compute molecular similarity from SMILES. Primary access via local XML (downloaded); REST API available but rate-limited (3,000/month dev tier). For live bioactivity queries use chembl-database-bioactivity; for compound property lookups use pubchem-compound-search.

Установка
$ install --globalskills.sh
Использование

После установки вы можете использовать этот skill, выполнив следующую команду в терминале:

skills use drugbank-database-access