Re: [Rdkit-discuss] explicit valence exceeds atom degree for GetHashedAtomPairFingerprintAsBitVect when using standardiser

re returning them? -greg On Wed, Apr 11, 2018 at 5:02 PM, Rebecca Mackenzie - UKRI STFC <rebecca.macken...@stfc.ac.uk<mailto:rebecca.macken...@stfc.ac.uk>> wrote: Hi there, I typically use python's standardiser (https://pypi.python.org/pypi/standardiser) when preparing any mol

[Rdkit-discuss] explicit valence exceeds atom degree for GetHashedAtomPairFingerprintAsBitVect when using standardiser

Hi there, I typically use python's standardiser (https://pypi.python.org/pypi/standardiser) when preparing any molecules for machine learning, and I have found the GetHashedAtomPairFingerprintAsBitVect as very good tool for input into support vector machines and neural networks. However,