ken...@stfc.ac.uk>
From: Greg Landrum <greg.land...@gmail.com>
Sent: 12 April 2018 07:29
To: Mackenzie, Rebecca (STFC,DL,SC) <rebecca.macken...@stfc.ac.uk>
Cc: rdkit-discuss@lists.sourceforge.net; Francis Atkinson <fran...@ebi.ac.uk>
Subject: Re: [Rdkit-discuss] explicit val
Hi Rebecca,
It looks like the standardiser modifies the molecule but does not update
computed values like valences.
If you call UpdatePropertyCache(), everything seems fine:
In [22]: m = Chem.MolFromSmiles("C(=O)(c1ccc(cc1)O)O")
In [23]: std_m = rules.run(m)
In [24]:
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,
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