[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,

Re: [Rdkit-discuss] [Rdkit-announce] [Announcement] 7th RDKit UGM in Cambridge UK

On Apr 7, 2018, at 07:13, Greg Landrum wrote: > Andrew Dalke (Dalke Scientific) will offer a course on Python and the RDKit I need to finalize what I'm going to cover. I've been going between two approaches. 1) Python programming for cheminformatics This is meant for

[Rdkit-discuss] job for opening at Novartis Basel

Hi all We have a job opening at Novartis in Basel for a "Computational Drug Hunter", where rdkit experience is a relevant skill: You can find out more an apply under this link: https://www.novartis.com/careers/career-search/job-details?jobID=238569BR best regards Ansgar Ansgar