oof, nice point. The system is currently ignoring charge. I will look into fixing it. Here's the github issue: https://github.com/rdkit/rdkit/issues/694
Thanks for reporting this. -greg On Wed, Dec 9, 2015 at 1:06 AM, Curt Fischer <[email protected]> wrote: > 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 > >
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