Введение
Язык разметки и формат файла
Chemical Markup Language (ChemML or CML) is an approach to managing molecular information using tools such as XML and Java. It was the first domain specific implementation based strictly on XML, first based on a DTD and later on an XML Schema, the most robust and widely used system for precise information management in many areas. It has been developed over more than a decade by Murray Rust, Rzepa and others and has been tested in many areas and on a variety of machines. Chemical information is traditionally stored in many different file types which inhibit reuse of the documents. CML uses XML's portability to help CML developers and chemists design interoperable documents. There are a number of tools that can generate, process and view CML documents. Publishers can distribute chemistry within XML documents by using CML, e. g. in RSS documents. CML is capable of supporting a wide range of chemical concepts including:
molecules
reactions
spectra and analytical data
computational chemistry
chemical crystallography and materials
Details of CML and points currently under discussion are now posted on the CML Blog.
Язык химической разметки (ChemML или CML) – это подход к управлению молекулярной информацией с использованием инструментов, таких как XML и Java. Это была первая специализированная реализация, строго основанная на XML, изначально на DTD, а затем на XML Schema – наиболее надежной и широко используемой системе для точного управления информацией в различных областях. Разработка CML велась более десяти лет Мюрреем Растом, Рзепой и другими, и он был протестирован в различных областях и на разных платформах. Химическая информация традиционно хранится во множестве различных типов файлов, что затрудняет повторное использование документов. CML использует переносимость XML, чтобы помочь разработчикам CML и химикам создавать совместимые документы. Существует ряд инструментов для создания, обработки и просмотра документов CML. Издатели могут распространять химическую информацию в документах XML, используя CML, например, в документах RSS. CML поддерживает широкий спектр химических концепций, включая:
Chemical Markup Language (ChemML or CML) is an approach to managing molecular information using tools such as XML and Java. It was the first domain specific implementation based strictly on XML, first based on a DTD and later on an XML Schema, the most robust and widely used system for precise information management in many areas. It has been developed over more than a decade by Murray Rust, Rzepa and others and has been tested in many areas and on a variety of machines. Chemical information is traditionally stored in many different file types which inhibit reuse of the documents. CML uses XML's portability to help CML developers and chemists design interoperable documents. There are a number of tools that can generate, process and view CML documents. Publishers can distribute chemistry within XML documents by using CML, e. g. in RSS documents. CML is capable of supporting a wide range of chemical concepts including:
molecules
reactions
spectra and analytical data
computational chemistry
chemical crystallography and materials
Details of CML and points currently under discussion are now posted on the CML Blog.
молекулы
реакции
спектры и аналитические данные
вычислительная химия
химическая кристаллография и материалы
Chemical Markup Language (ChemML or CML) is an approach to managing molecular information using tools such as XML and Java. It was the first domain specific implementation based strictly on XML, first based on a DTD and later on an XML Schema, the most robust and widely used system for precise information management in many areas. It has been developed over more than a decade by Murray Rust, Rzepa and others and has been tested in many areas and on a variety of machines. Chemical information is traditionally stored in many different file types which inhibit reuse of the documents. CML uses XML's portability to help CML developers and chemists design interoperable documents. There are a number of tools that can generate, process and view CML documents. Publishers can distribute chemistry within XML documents by using CML, e. g. in RSS documents. CML is capable of supporting a wide range of chemical concepts including:
molecules
reactions
spectra and analytical data
computational chemistry
chemical crystallography and materials
Details of CML and points currently under discussion are now posted on the CML Blog.
Подробная информация о CML и текущие вопросы для обсуждения опубликованы в блоге CML.
Chemical Markup Language (ChemML or CML) is an approach to managing molecular information using tools such as XML and Java. It was the first domain specific implementation based strictly on XML, first based on a DTD and later on an XML Schema, the most robust and widely used system for precise information management in many areas. It has been developed over more than a decade by Murray Rust, Rzepa and others and has been tested in many areas and on a variety of machines. Chemical information is traditionally stored in many different file types which inhibit reuse of the documents. CML uses XML's portability to help CML developers and chemists design interoperable documents. There are a number of tools that can generate, process and view CML documents. Publishers can distribute chemistry within XML documents by using CML, e. g. in RSS documents. CML is capable of supporting a wide range of chemical concepts including:
molecules
reactions
spectra and analytical data
computational chemistry
chemical crystallography and materials
Details of CML and points currently under discussion are now posted on the CML Blog.
Версионное управление
Версии схемы доступны на SourceForge. По состоянию на апрель 2012 года, последней стабильной версией схемы является CML v2.4. Некоторые элементы CML v1 теперь объявлены устаревшими.
Инструменты
JUMBO начинался как Java Universal Molecular Browser for Objects (универсальный молекулярный браузер Java для объектов), но теперь это библиотека Java, поддерживающая валидацию, чтение и запись CML, а также преобразование нескольких устаревших форматов в CML и, например, преобразование описания реакции в CML в анимированное SVG-представление этой реакции. JUMBO эволюционировал в обширную библиотеку Java, CMLDOM, поддерживающую все элементы схемы. Хотя изначально JUMBO был браузером, предпочтительным подходом является использование Open Source инструментов Jmol и JChemPaint, некоторые из которых используют альтернативные библиотеки CML. См. Blue Obelisk.