gChem is a growing collection of Google Spreadsheet functions for chemistry. Andrew Lang has recently added a number of new functions to gChem enabling both predicted and calculated properties to easily be used through a familiar, web-enabled spreadsheet interface.
- getCSID(string) The first-listed ChemSpider ID for a name, SMILES, or CAS number. This function is used for getMP, getCSPredictedDensity.
- getMP(csid) The experimentally-determined melting point as given by Open Notebook Science Solubility Data (ONS).
- getCSPredictedDensity(csid) Density prediction as given by ChemSpider.
- getALogP(smiles) Predicted ALogP as given by Chemistry Development Kit (CDK).
- getbpol(smiles) Sum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens) as given by CDK.
- getnHBAcc(smiles) Number of hydrogen bond acceptors as given by CDK.
- getnHBDon(smiles) Number of hydrogen bond donors as given by CDK.
- getnAtomP(smiles) Number of atoms in the largest pi system as given by CDK.
- getnRotB(smiles) Number of rotatable bonds as given by CDK.
- getLipinskiFailures(smiles) Number of Lipinski Rule of Five failures as given by CDK.
- getTopoPSA(smiles) Topological Polar Surface Area as given by CDK.
- getMW(smiles) Molecular weight as given by CDK.
- getXLogP(smiles) XLogP as given by CDK.
gChem can already be used to build fairly complex chemistry workflows by users without any special training. The key is Google Spreadsheets' ability to consume Web APIs through a user-friendly interface. As more open chemistry web services are made available, they can easily be include within gChem.