Compound¶
Many ChemSpiPy search methods return Compound
objects, which provide more functionality that a
simple list of ChemSpider IDs. The primary benefit is allowing easy access to further compound properties after
performing a search.
Creating a Compound¶
The easiest way to create a Compound
for a given ChemSpider ID is to use the get_compound
method:
>>> compound = cs.get_compound(2157)
Alternatively, a Compound
can be instantiated directly:
>>> compound = Compound(cs, 2157)
Either way, no requests are made to the ChemSpider servers until specific Compound
properties are
requested:
>>> print(compound.molecular_formula)
C_{9}H_{8}O_{4}
>>> print(compound.molecular_weight)
180.15742
>>> print(compound.smiles)
CC(=O)OC1=CC=CC=C1C(=O)O
>>> print(compound.common_name)
Aspirin
Properties are cached locally after the first time they are retrieved, speeding up subsequent access and reducing the number of unnecessary requests to the ChemSpider servers.
Searching for Compounds¶
See the searching documentation for full details.
Compound properties¶
csid
: ChemSpider ID.image_url
: URL of a PNG image of the 2D chemical structure.molecular_formula
: Molecular formula.smiles
: SMILES string.stdinchi
: Standard InChI string.stdinchikey
: Standard InChIKey.inchi
: InChI string.inchikey
: InChIKey.average_mass
: Average mass.molecular_weight
: Molecular weight.monoisotopic_mass
: Monoisotopic mass.nominal_mass
: Nominal mass.alogp
: AlogP.xlogp
: XlogP.common_name
: Common Name.mol_2d
: MOL file containing 2D coordinates.mol_3d
: MOL file containing 3D coordinates.mol_raw
: Unprocessed MOL file.image
: 2D depiction as binary data in PNG format.spectra
: List of spectra.
Implementation details¶
Each Compound
object is a simple wrapper around a ChemSpider ID. Behind the scenes, the property
methods use the get_compound_info
, get_extended_compound_info
, get_record_mol
and
get_compound_thumbnail
API methods to retrieve the relevant information. It is possible to use these API methods
directly if required:
>>> info = cs.get_extended_compound_info(2157)
{u'smiles': u'CC(=O)Oc1ccccc1C(=O)O', u'common_name': u'Aspirin', u'nominal_mass': 180.0, u'molecular_formula': u'C_{9}H_{8}O_{4}', u'inchikey': u'BSYNRYMUTXBXSQ-UHFFFAOYAW', u'molecular_weight': 180.1574, u'inchi': u'InChI=1/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)', u'average_mass': 180.1574, u'csid': 2157, u'alogp': 0.0, u'xlogp': 0.0, u'monoisotopic_mass': 180.042252}
Results are returned as a python dictionary that is derived directly from the ChemSpider API XML response.