Most commonly, you want to pass an entire document file to ChemDataExtractor.
ChemDataExtractor comes with a number of built-in Document readers that can read HTML (web pages), PDF and XML files:
>>> f = open('paper.html', 'rb') >>> doc = Document.from_file(f)
Each reader will be tried in turn until one is successfully able to read the file. If you know exactly which readers
you want to use, it is possible to specify a list as an optional
>>> f = open('rsc_article.html', 'rb') >>> doc = Document.from_file(f, readers=[RscHtmlReader()])
The available readers are:
The HTML and XML readers can determine document structure such as headings, paragraphs, and tables with high accuracy. However, this is much harder to achieve with the PDF and plain text readers.
Note: Always open files in binary mode by using the
Once read, documents are represented by a single linear stream of elements:
>>> doc.elements [Title('A very important scientific article'), Heading('Abstract'), Paragraph('The first paragraph of text...'), ...]
Element types include Title, Heading, Paragraph, Citation, Table, Figure, Caption and Footnote. You can retrieve a specific element by its index within the document:
>>> para = doc.elements >>> para Paragraph('1,4-Dibromoanthracene was prepared from 1,4-diaminoanthraquinone. 1H NMR spectra were recorded on a 300 MHz BRUKER DPX300 spectrometer.')
You can get the individual sentences of a paragraph:
>>> para.sentences [Sentence('1,4-Dibromoanthracene was prepared from 1,4-diaminoanthraquinone.', 0, 65), Sentence('1H NMR spectra were recorded on a 300 MHz BRUKER DPX300 spectrometer.', 66, 135)]
Or the individual tokens:
>>> para.tokens [[Token('1,4-Dibromoanthracene', 0, 21), Token('was', 22, 25), Token('prepared', 26, 34), Token('from', 35, 39), Token('1,4-diaminoanthraquinone', 40, 64), Token('.', 64, 65)], [Token('1H', 66, 68), Token('NMR', 69, 72), Token('spectra', 73, 80), Token('were', 81, 85), Token('recorded', 86, 94), Token('on', 95, 97), Token('a', 98, 99), Token('300', 100, 103), Token('MHz', 104, 107), Token('BRUKER', 108, 114), Token('DPX300', 115, 121), Token('spectrometer', 122, 134), Token('.', 134, 135)]]
While ChemDataExtractor supports documents in a wide variety of formats, some are better suited for extraction than others. If there is an HTML or XML version available, that is normally the best choice.
Wherever possible, avoid using the PDF version of a paper or patent. At best, the text will be interpretable, but it is extremely difficult to reliably distinguish between headings, captions and main body text. At worst, the document will just consist of a scanned image of each page, and it won't be possible to extract any of the text at all. You can get some idea of what ChemDataExtractor can see in a PDF by looking at the result of copying-and-pasting from the document.
For scientific articles, most publishers offer a HTML version alongside the PDF version. Normally, this will open as a page in your web browser. Just choose "Save As..." and ensure the selected format is "HTML" or "Page Source" to save a copy of the HTML file to your computer.