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.. _gettingstarted:
Getting Started
===============
This page gives a introduction on how to get started with ChemSpiPy.
Before We Start
---------------
- Make sure you have :ref:`installed ChemSpiPy <install>`.
- :ref:`Obtain an API key <apikey>` from the ChemSpider web site.
First Steps
-----------
Start by importing ChemSpider::
>>> from chemspipy import ChemSpider
Then connect to ChemSpider by creating a ``ChemSpider`` instance using your API key::
>>> cs = ChemSpider('<YOUR-API-KEY>')
All your interaction with the ChemSpider database should now happen through this ChemSpider object, ``cs``.
Retrieve a Compound
-------------------
Retrieving information about a specific Compound in the ChemSpider database is simple.
Let's get the Compound with `ChemSpider ID 2157`_::
>>> c = cs.get_compound(2157)
Now we have a :class:`~chemspipy.objects.Compound` object called ``c``. We can get various identifiers and calculated
properties from this object::
>>> print(c.molecular_formula)
C_{9}H_{8}O_{4}
>>> print(c.molecular_weight)
180.1574
>>> print(c.smiles)
CC(=O)Oc1ccccc1C(=O)O
>>> print(c.common_name)
Aspirin
Search for a Name
-----------------
What if you don't know the ChemSpider ID of the Compound you want? Instead use the ``search`` method::
>>> for result in cs.search('Glucose'):
... print(result)
Compound(5589)
Compound(58238)
Compound(71358)
Compound(96749)
Compound(2006622)
Compound(5341883)
Compound(5360239)
Compound(9129332)
Compound(9281077)
Compound(9312824)
Compound(9484839)
Compound(9655623)
The ``search`` method accepts any identifer that ChemSpider can interpret, including names, registry numbers, SMILES
and InChI.
That's a quick taster of the basic ChemSpiPy functionality. Read on for more some more advanced usage examples.
.. _`ChemSpider ID 2157`: http://www.chemspider.com/Chemical-Structure.2157.html
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