Re: [Rdkit-discuss] difference between _CalcMolWt vs CalcExactMW?

2020-10-15 Thread dmaziuk via Rdkit-discuss
On 10/15/2020 3:45 PM, Ivan Tubert-Brohman wrote: Hi Steven, MolWt uses naturally occurring average atomic weights, the ones you find in a typical periodic table. For example, Cl = 35.453. ExactMolWt uses the weight of a specific isotope (the most naturally abundant isotope unless the

Re: [Rdkit-discuss] difference between _CalcMolWt vs CalcExactMW?

2020-10-15 Thread Ivan Tubert-Brohman
Hi Steven, MolWt uses naturally occurring average atomic weights, the ones you find in a typical periodic table. For example, Cl = 35.453. ExactMolWt uses the weight of a specific isotope (the most naturally abundant isotope unless the structure specifies a different one for an atom). These are