Hi RDKit users, Should we expect the ExactMolWt() function from the Descriptors module to know about the mass of electrons? I initially expected that it would, and thus was surprised by this behavior:
> > > > > > > > > > *proton_smiles = '[H+]'proton = > Chem.MolFromSmiles(proton_smiles)proton_mass = > Descriptors.ExactMolWt(proton)H_atom_smiles = '[H]'H_atom = > Chem.MolFromSmiles(H_atom_smiles)H_atom_mass = > Descriptors.ExactMolWt(H_atom)print proton_massprint H_atom_massprint > rdmolops.GetFormalCharge(proton)print rdmolops.GetFormalCharge(H_atom)* > > > *1.0078250321.00782503210 * That is, the proton and the neutral hydrogen atom have the same "exact" mass. But since electrons weigh 0.0005485799 Daltons, I was hoping that *Descriptors.ExactMolWt(proton) *would return 1.00727645. Am I misunderstanding what this function is for, or is this a bug? Curt
------------------------------------------------------------------------------
_______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
