chemcaster.py

# Requires PyActiveResource (http://code.google.com/p/pyactiveresource/)
from pyactiveresource.activeresource import ActiveResource

registry_id = "16" # Replace this with your registry_id
password = "password"
user = "baoilleach@gmail.com"
site = "https://chemcaster.com/registries/$registry_id/"

class Structure(ActiveResource):
    _site = site
    _user = user
    _password = password

def demo():
    name = "benzene"
    molfile = "[NO NAME]\n  CHEMWRIT          2D\nCreated with ChemWriter - http://metamolecular.com/chemwriter\n  6  6  0  0  0  0  0  0  0  0  0 V2000\n    5.0800   -5.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.9460   -5.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.8121   -5.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.8121   -4.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.9460   -3.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.0800   -4.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  1  2  2  0  0  0  0\n  2  3  1  0  0  0  0\n  3  4  2  0  0  0  0\n  4  5  1  0  0  0  0\n  5  6  2  0  0  0  0\n  6  1  1  0  0  0  0\nM  END"
    s = Structure({'name':name, 'molfile':molfile},
                  {'registry_id': registry_id})
    success = s.save()
    if not success:
        raise Exception, "Didn't work!"

if __name__ == "__main__":
    demo()