diff --git a/mordred/_base/calculator.py b/mordred/_base/calculator.py index cf713ea0..ff9486a7 100644 --- a/mordred/_base/calculator.py +++ b/mordred/_base/calculator.py @@ -340,9 +340,15 @@ def pandas(self, mols, nproc=None, nmols=None, quiet=False, ipynb=False, id=-1): """ import pandas + if isinstance(mols, pandas.Series): + index = mols.index + else: + index = None + return pandas.DataFrame( (list(r) for r in self.map(mols, nproc, nmols, quiet, ipynb, id)), columns=[str(d) for d in self.descriptors], + index=index, )